姓名：段海明

职称：教授

联系方式：dhm@xju.edu.cn

办公地址：物理楼A313

研究方向：计算凝聚态物理学、计算材料科学

个人简介：

段海明，理学博士，二级教授，博士生导师，新疆大学物理科学与技术学院党委书记，新疆大学“物理学”一级学科博士点负责人，新疆大学“物理学“博士后科研流动站站长。“新疆固态物理与器件”自治区重点实验室主任。国家教育部高等学校物理学类专业教学指导委员会委员，国家教育部高等学校物理学类专业教学指导委员会西北地区工作委员会副主任委员，中国物理学会第十二届、十三届物理教学委员会委员，兰州理论物理中心执行委员会委员，新疆欧美同学会（新疆留学人员联谊会）理事，新疆物理学会副理事长。2005至2006年赴瑞典哥德堡大学物理系访问。主要研究方向为计算凝聚态物理及计算材料科学。主持5项国家自然科学基金项目，在Nano Lett.、Small、J. Hazard. Mater.、J. Mater. Chem. A、Carbon、Chem. Eng. J.、Appl. Surf. Sci.、Phys. Rev. B、Phys. Chem. Chem. Phys.、物理学报等国内外重要学术刊物上发表论文210余篇，SCI收录174篇（第一作者或通讯作者102篇），其中，JCR一区论文30余篇、 IF > 10学术论文10篇，论文总被引用超过3150次，单篇论文最高被引用超过300次，h因子30。研究成果获自治区科技进步奖，自治区自然科学优秀学术论文奖、自治区优秀博士（硕士）学位论文指导教师等奖励。

学习经历：

1988.09-1992.07 本科 新疆大学物理系应用物理专业

1992.09-1995.06 硕士 新疆大学物理系理论物理专业

1998.03-2001.06 博士 中国科学院固体物理研究所凝聚态物理专业

工作经历：

1995.07-至今 新疆大学物理系（物理科学与技术学院）教师

1995.07-2001.11 新疆大学物理系 讲师

2001.12-2007.10 新疆大学物理科学与技术学院 副教授

2007.11-至今 新疆大学物理科学与技术学院 教授

1995.12-1998.02 新疆大学物理系普通物理教研室主任

2001.10-2004.04 新疆大学物理系理论物理教研室主任

2004.03-2006.12 新疆大学物理系副系主任,分管教学工作

2005.11-2006.11 赴瑞典哥德堡大学物理系公派访问

2006.12-2009.07 新疆大学物理科学与技术学院副院长,分管科研与研究生工作

2009.07-2011.07 新疆大学物理科学与技术学院院长

2011.07-2016.06 新疆大学物理科学与技术学院党委书记

2016.06-2021.09 新疆大学物理科学与技术学院院长

2021.09-2024.02 新疆大学物理科学与技术学院党委书记、院长

2024.02-至今 新疆大学物理科学与技术学院党委书记

科研项目：

[1]自旋电子材料的团簇模拟，国家自然科学基金，2004.1-2006.12，主持人。

[2]含碳过渡金属团簇及碳纳米管物性的理论及计算研究，国家自然科学基金，2009.1-2011.12，主持人。

[3]含Al、Rh混合金属团簇物性的计算研究，国家自然科学基金，2012.1-2015.12，50.0万，主持人。

[4]混合金属团簇几何结构的优化算法及其应用研究，国家自然科学基金，2017.1-2020.12，主持人。

[5]新疆大学理论物理学科发展与交流平台建设，国家自然科学基金(专项项目)，2021.1-2021.12，主持人。

[6]碳纳米管催化生长机理的理论及计算研究，教育部留学回国人员科研启动基金， 2009.1-2011.12，主持人。

[7] 13吨大型还原蒸馏联合炉工艺及装备研发,新疆维吾尔自治区重点研发专项（课题），2020.1-2021.12，主持人。

[8]纳米过渡金属颗粒微观机理研究，新疆维吾尔自治区自然科学基金，2011.1-2013.12，主持人。

[9]含过渡金属混合团簇的吸附及催化机理，新疆维吾尔自治区自然科学基金，2019.4-2022.3，主持人。

[10]模拟淬火算法的经典与量子关联及其应用研究，新疆维吾尔自治区自然科学基金，2022.12-2025.12，主持人。

主要获奖情况：

[1] 2009年，新疆维吾尔自治区优秀硕士学位论文指导教师。

[2] 2011年，第十一届新疆维吾尔自治区自然科学优秀学术论文三等奖。

[3] 2013年，第十二届新疆维吾尔自治区自然科学优秀学术论文三等奖。

[4] 2014年，2013年度新疆维吾尔自治区科技进步奖三等奖。

[5] 2016年，第十四届新疆维吾尔自治区自然科学优秀学术论文二等奖。

[6] 2018年，2017年度新疆维吾尔自治区科技进步奖二等奖。

[7] 2018年，第十五届新疆维吾尔自治区自然科学优秀学术论文三等奖。

[8] 2023年，新疆物理学会突出贡献奖（2019-2023）。

[9] 2025年，新疆维吾尔自治区优秀博士学位论文指导教师。

[10] 2025年，新疆维吾尔自治区教学成果奖（高等教育类）二等奖。

指导研究生获得荣誉：

[1]刘建廷荣获“2009年新疆大学优秀硕士学位论文”及“2009年新疆维吾尔自治区优秀硕士学位论文”

[2]陆树伟荣获“第十一届新疆维吾尔自治区自然科学优秀学术论文三等奖”

[3]张军荣获“2017年新疆大学优秀硕士学位论文”

[4]谢雪芳荣获“2017年新疆大学优秀硕士毕业生”

[5]孙君荣获“2017年新疆大学优秀硕士毕业生”

[6]邵林那荣获“2018年新疆大学优秀硕士毕业生”及“2018年新疆大学优秀硕士学位论文”

[7]邵林那荣获“第十五届新疆维吾尔自治区自然科学优秀学术论文三等奖”

[8]张川川荣获“2019年新疆大学优秀硕士毕业生”及“2019年新疆大学优秀硕士学位论文”

[9]孙启花荣获“2019年新疆大学优秀硕士毕业生”

[10]郭笑林荣获“2020年新疆大学优秀硕士毕业生”

[11]张炜钰荣获“2020年新疆大学优秀硕士毕业生”

[12]程明志荣获“2022年新疆大学优秀硕士学位论文”

[13]颜飞荣获“2023年新疆大学优秀硕士学位论文”

[14]李得中荣获“2023年新疆大学优秀硕士学位论文”

[15]张川川荣获“2023年新疆大学优秀博士学位论文”

[16]陈轩荣获“2024年新疆大学优秀博士学位论文”及“2024年新疆维吾尔自治区优秀博士学位论文”

代表性学术论文（SCI论文74篇）（注：加*号为通讯作者）

2026年

[174] Xuan Chen,Haiming Duan*, Jialin Li, Aolin Li, Fangping Ouyang “The Phase Transition Mechanism of Solid Nanoparticles During Catalytic Growth of Single-Walled Carbon Nanotubes” Small, 22(5), e04430 (2026)

[173] Jialu Fang, Ping Hu, Jun Sun*, Bo Ran, Wei Zheng, Yu Long, Zhaofeng Wu*,Haiming Duan "Biostructure-inspired high entropy carbon-like material derived from Undaria pinnatifida for room-temperature high-sensitivity hydrazine detection" Composites Part B: Engineering, 309, 113085 (2026)

[172] Ping Hu, Jun Sun*, Jialu Fang,Haiming Duan, Zhaofeng Wu* "First-principles and experimental study of structural defects in multielement-doped biochar for enhanced H₂O₂sensing" Chemical Engineering Science, 322, 123042 (2026)

[171] Xudong Leng, Luxuan Huang, Yongjin Sun, Xuekun Jin*, Fengjuan Chen*,Haiming Duan, Biaobing Cao "PtM (M = Fe, Co, Ni) alloys as highly efficient catalysts to the oxygen reduction reaction" Fuel, 408, 137516 (2026)

2025年

[170] Bo Ran, Ping Hu, Jun Sun*, Jialu Fang, Yan Li, Qihua Sun, Zhizhong Zhang, Zhaofeng Wu,Haiming Duan* "Design of Ni-MOF@biochar heterostructures via ligand-induced distortion for highly selective N₂H₄sensing" Chemical Engineering Journal, 526, 171451 (2025)

[169] Ping Hu, Jun Sun*, Bo Ran, Jialin Li, Jialu Fang, Qihua Sun, Ning Tian, Zhaofeng Wu*,Haiming Duan* "Developing the sensing mechanism of high-performance N2H4 sensors derived from waste cotton stalk using a one-step process" Chemical Engineering Journal, 509, 161373 (2025)

[168] Xuefang Xie*, Wenwen Song, Yangfan Wang, Anqiang Pan, Shuquan Liang,Haiming Duan*, Guozhao Fang* "Stabilizing interfacial pH value towards stable zinc anode for aqueous zinc metal batteries" Nano Research,18, 94907445 (2025)

[167] Qihua Sun*, Yan Xu, Weijing Wang, Jun Sun, Jialin Li, Jin Li, Zhaofeng Wu*,Haiming Duan* "Room-temperature trimethylamine gas sensor with biomass carbon microtubule-grown SnO2 nanosheets for efficient assessment of fish freshness" Ceramics International, 51(19), 27413-27422 (2025)

[166] Yingxing Li, Chuanfang Zhao, Jinliang Ning,Haiming Duan*, Xincun Dou* "A Class of Promising Merocyanine-Functionalized Cd33Se33 Quantum Dots with Strong Fluorescence Emission in Tetrahydrofuran and Acetonitrile" Journal of Physical Chemistry A,2745−2753(2025)

[165] Qiaoyuan He, Xuan Chen*, Zhenhua Wang, Fangping Ouyang,Haiming Duan* "Molecular Dynamics Study to Optimize the Preparation of Fe, Co, and Ni Nanoparticles as Catalysts for Growing Single-Walled Carbon Nanotubes" ACS Applied Nano Materials, 8, 23925 (2025)

[164] Jun Sun, Bo Ran, Ping Hu, Jialu Fang, Qihua Sun*, Zhaofeng Wu*,Haiming Duan* “Preparation of trace heteroatom self-doped sensing materials with fast recovery properties derived from egg custard” Surfaces and Interfaces, 64, 106448 (2025)

[163] Lu Feng, Jinliang Ning*, Mengting Ran, Yali Liu, Chuanfang Zhao,Haiming Duan*, Xincun Dou* "Molecular length effects discovered from first-principles modeling fluorescent sensing of the functionalized UiO-66 probe towards nerve agents" Materials Today Communications, 44, 112164 (2025)

[162] Ting Qiu, Xuan Chen*,Haiming Duan* "The nucleation mechanism of WCo alloy nanoparticles for catalytic growth of single-walled carbon nanotubes" Materials Chemistry and Physics, 346, 131362 (2025)

[161] Mengyuan Liu, Bo Ran, Ping Hu, Jialu Fang, Jun Sun*, Yuqing Bai, Qingshan Ma, Xiaoman Ma, Zhaofeng Wu,Haiming Duan* "Room-temperature trimethylamine gas sensor with enhanced performance using biomass-derived carbon quantum dot modified biochar" Journal of Environmental Chemical Engineering, 13(5), 118427 (2025)

[160] Jialong Wang; Mei Hu; Yaru Wang; Qun Jing*;Haiming Duan*; Zhaohui Chen “The spin-orbit coupling induced stereochemical activity and nonlinear optical response in Pb₂BO₃X (X = Cl, Br, I)” Computational Materials Science, 251, 113783 (2025)

[159] Meiling Pan, Xiuhua Cui*, Qun Jing,Haiming Duan*, Fangping Ouyang*, Rong Wu   "Single-metal atoms supported on HfBO MBenes for efficient overall water splitting"  RSC Adv., 15, 19079-19087 (2025)

[158] Daorina Hu, Mei Hu, Xu Ji, Qun Jing, Zhaohui Chen, Xiuhua Cui*,Haiming Duan*   "The different response in band structures and optical properties induced by spin-orbit coupling in Ba₃X₂(PO₄)₄(X = Sb and Bi): A first-principles investigation"  Solid State Communications, 405, 116168 (2025)

[157] Yan Xu, Qihua Sun*, Jialin Li, Zhaofeng Wu*,Haiming Duan* "High-Performance Ethylene Glycol Room-Temperature Gas Sensor Based on Biomass-Derived Na-Doped Porous Carbon Microtubules" Nanomaterials2025, 15(22), 1686 (2025)

[156] Xiaoxin Xu, Xuefang Xie*, Anqiang Pan,Haiming Duan, Guozhao Fang*, Shuquan Liang* "Constructing Calcium-Rich SEI and H₂O-Poor EDL Enables Stable Zinc-Ion Pouch Cells" ACS Energy Letters, 10, 4386-4394 (2025)

[155] Yucan Tan, Yueheng Niu, Xu Ji, Xiuhua Cui,Haiming Duan, QunJing* "Single-Atom-Embedded Nitrogen-Doped Graphene as Efficient Electrocatalysts for the CO₂Reduction Reaction" Langmuir,41, 7912 (2025)

[154] Hongheng Chen, Xudong Leng, Mei Hu, Yibo Han,Haiming Duan, Qun Jing*, Zhaohui Chen*, Ming-Hsien Lee "A₃Sc(PO₄)₂(A = Li, Na): rare earth cations effectively regulate phosphate structures for enhanced birefringence"  Dalton Transactions, 54, 9778-9787 (2025)

[153] Jialin Li*; Tao Liang; Qihua Sun; Jun Sun; Yan Xu; Aolin Li;Haiming Duan “Weak Interfacial Coupling Effect on In-Plane Thermal Conductivity of BoronP/JTMD van der Waals Heterostructures” Journal of Physical Chemistry C, 129, 3826-3836 (2025)

[152] Zhenzhen Wan; Wenzhe Zhou; Guibo Zheng;Haiming Duan; Yu Chen; Fangping Ouyang* "Tuning the Magnetization Direction and Valley Splitting of Monolayer Ferrovalley CrISe: Implications for Spintronics and Valleytronics Devices" ACS Applied Nano Materials, 8(5), 2466-2471 (2025)

[151] Aolin Li*, Chang Nie, Bei Zhang,Haiming Duan, Fangping Ouyang* “Room-temperature half-metallic antiferromagnetism in monolayer CrFeSe2” Journal of Alloys and Compounds, 1036, 181827 (2025)

[150] Yongjin Sun, Xudong Leng, Xuekun Jin*, Fengjuan Chen*, Luxuan Huang, Jieyu Yang, Huiqin Zhang,Haiming Duan, Biaobing Cao "Low-Loading Pt nanoparticles supported by Fe-N-C rich in FeNX sites with strong electronic interaction for high oxygen reduction performance" Applied Surface Science, 710, 163941 (2025)

[149] Bocheng Lei, Aolin Li,Haiming Duan, Mengqiu Long, Yunpeng Wang, Fangping Ouyang "Shear-strain-induced switchable spin splitting and piezomagnetic properties in altermagnetic materials" Front. Phys., 20(6), 064204 (2025)

[148] Jia-Lin Li, Jun Sun, Xuan Chen, Tao Liang,Hai-Ming Duan "Role of dipole engineering in in-plane phonon thermal transport of BlueP/MXY (M = Mo, W; X/Y = S, Se) van der Waals heterostructures" J. Appl. Phys., 138, 045103 (2025)

[147] Yunping Kang, Xudong Leng, Xuekun Jin*, Fengjuan Chen*,Haiming Duan, Biaobing Cao "Oxygen vacancy-rich Z-scheme g-C₃N₄/BiOBr heterojunction with enhanced visible-light photocatalytic activity for pollutants degradation" Materials Science & Engineering B, 319,118341(2025)

[146] Zheyuan Cui, Xuanyu Kuang, Rensheng Lv, Xuekun Jin*, Fengjuan Chen*, Yunping Kang, Huiqin Zhang,Haiming Duan, Biaobing Cao "K-doping g-C₃N₄with ZnIn₂S₄to construct Z-scheme heterojunction for photocatalytic hydrogen production and dye degradation" Materials Research Bulletin, 192, 113580 (2025)

2024年

[145] Xuan Chen,Haiming Duan*, Biaobing Cao “Evolution mechanism of solid-phase catalysts during catalytic growth of single-walled carbon nanotubes” Small, 20(25), 2310543 (2024)

[144]Meiling Pan, Xiuhua Cui*, Qun Jing,Haiming Duan*, Fangping Ouyang, Rong Wu ”Single Transition-Metal Atom Anchored on a Rhenium Disulfide Monolayer: An Efficient Bifunctional Electrocatalyst for the Oxygen Evolution and Oxygen Reduction Reactions” Small, 20(27), 2308416 (2024)

[143] Bo Ran, Ping Hu, Jun Sun*, Jialu Fang, Qihua Sun, Juqi Wang, Yuqing Zhu, Ning Tian, Zhaofeng Wu*,Haiming Duan* "Self-Doped Na-Carbon Materials Derived from a Lyocell Fiber for a High-Performance Trimethylamine Gas Sensor at Room Temperature" Journal of Hazardous Materials, 480, 136289 (2024)

[142] Ting Qiu, Chen Xuan,Haiming Duan* "Molecular Dynamics of the Nucleation Mechanism of Fe₅₅Mo_n(n = 1–50) Alloy Nanoparticles for the Catalytic Growth of Single-walled Carbon Nanotubes" ACS Applied Nano Materials, 7, 23018-23027 (2024)

[141] Yan Du, Mei Hu, Xiuhua Cui*, Yi Jiang,Haiming Duan*, Qun Jing “The unique geometries and magnetic anisotropy energy of Fe_nPt (n = 3–13) clusters: A first-principles investigation” Results in Physics, 61, 107769 (2024)

[140] Jun Sun, Bo Ran, Ping Hu, Zhaofeng Wu*, Ming-Hsien Lee,Haiming Duan* “LiASi₂O₅(A = K, Rb) : Effects of Cations on Crystal Structure and Optical Properties” Optical Materials, 148, 114815 (2024)

[139] Qun Jing*, Menglin Zhu, Lu Li, Xu Ji,Haiming Duan*, Henglei Chen, Ming-Hsien Lee

Two noncentrosymmetric alkali metal phosphates MZnPO₄(M = Rb, Cs) with honeycomb-like structures” Optical Materials, 147, 114620 (2024)

[138] Yan Du, Yizhi Wang, Xu Ji, Xiuhua Cui*,Haiming Duan*, Haibin Cao and Qun Jing

"The geometry, electronic and magnetic properties of ZrnNi (n = 2-14) clusters: A first-principles jointed particle-swarm-optimization investigation" Physica Scripta, 99, 035956 (2024)

[137] Hongheng Chen, Mei Hu, Jialong Wang,Haiming Duan*,Qun Jing, Zhaohui Chen "First-principles study of three isomers of the large birefringent crystal Sb₄O₄F₄: electronic structure and optical properties" Physica Scripta,99, 125922 (2024)

[136] Yizhi Wang, Xiuhua Cui*, Jing Liu, Qun Jing,Haiming Duan*, Haibin Cao "The geometries and electronic structures of Zr_nCu (n=2~12) clusters: A joint machine learning potential - density functional theory investigation" Chin. Phys. B33(1),016109(2024)

[135] Xudong Leng, Mei Hu, Qun Jing*,Haiming Duan*, Henglei Chen, Zhaohui Chen “The electronic structures and optical properties induced by spin-orbit-coupling in LiPbPO4 compound” Journal of Physics D: Applied Physics, 57, 325303 (2024)

[134] Qun Jing*, Mei Hu, Jialong Wang, Yi Jiang,Haiming Duan*& Zhaohui Chen “Cs₂Pb(CO₃)₂: a novel mixed-metal carbonate with rare Pb-C-O one-dimensional chain” Journal of Materials Science, 59, 14224 (2024) [133] Yang Yu, Xuanyu Kuang, Xuekun Jin, Fengjuan Chen, Junyong Min,Haiming Duan, Jin Li, Zhaofeng Wu, Biaobing Cao "Synergistic effect of oxygen vacancies and doped sulfur over BiOBr for efficient visible photocatalytic removal of dyes" Applied Surface Science,649, 159169(2024)

[132] Hongguang Jia, Min Zhang*, Zhaofeng Wu*,Haiming Duanand Yi Han, "Novel Sulfur-doped ZnSn(OH)₆nanocubes with induced oxygen vacancies for enhanced humidity sensing" Sensors & Actuators: B. Chemical,418, 136186 (2024)

[131] Shuwei Lu*,Haiming Duan, Qiang Li, Chuntao Chang "Effects of transition metals (V, Cr, Mn, Fe and Ni) doping on magnetic properties of Co-based amorphous alloys" Journal of Materials Research and Technology, 33, 193 (2024)

[130] Nuerbiye Tuerhong, Hongheng Chen, Mei Hu, Xiuhua Cui,Haiming Duan, Qun Jing*, Zhaohui Chen* "The enhanced bandgap and birefringence of rare earth phosphates XPO4 (X = Sc, Y, La, and Lu): a first-principles investigation" Physical Chemistry Chemical Physics,26, 15751 (2024)

[129] Meiling Pan, Xiuhua Cui*, Qun Jing,Haiming Duan, Fangping Ouyang, Rong Wu* “Enhancing the hydrogen evolution reaction by group IIIA-VIA elements doping in SnS₂basal plane” International Journal of Hydrogen Energy, 49, 272-284 (2024)

[128] Xuanyu Kuang, Xuekun Jin*, Fengjuan Chen*, Anqiang Pan,Haiming Duan, Zhaofeng Wu, Biaobing Cao "Construction of the VOBiOBr/VSZnIn₂S₄heterojunction for photocatalytic hydrogen production and dye removal under simulated sunlight" International Journal of Hydrogen Energy, 74, 361–371 (2024)

[127] Xudong Leng, Mei Hu, Qun Jing*,Haiming Duan, Henglei Chen and Xiuhua Cui* "The Spin–Orbit Effect on the Electronic Structures, Refractive Indices, and Birefringence of X₂PO₄I (X = Pb, Sn, Ba and Sr): A First-Principles Investigation" Nanomaterials, 14, 617 (2024)

[126] Qun Jing*, Mei Hu, Menglin Zhu, Jialong Wang,Haiming Duan, Zhaohui Chen* "Structure and optical properties of alkali rare-earth double phosphates of M₃RE(PO₄)₂(M = K, Rb; RE = Y, La, and Lu)" Optical Materials, 157, 116278 (2024)

[125] Aihemaitijiang Sidike, Bei Zhang, Jiwei Dong, Guanghua Guo*,Haiming Duan, Mengqiu Long* "Realization of high thermoelectric performance of black phosphorus / black arsenic hybrid heterojunction nanoscale devices by interface engineering" Physica B, 673, 415357 (2024)

[124] Jialin Li,Haiming Duan, Qinglin Xia, Mengqiu Long* “High Thermoelectric Properties Induced in Double-Layer Black Arsenene via Decoupling Thermoelectric Coefficients” ACS Applied Electronic Materials, 6, 6510−6521 (2024)

[123] Qun Jing*, Xiaoyu Dong, Hongheng Chen, Mei Hu,Haiming Duan, Zhaohui Chen*,

“The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence” Chemical Physics Letters, 856, 141657 (2024)

2023年

[122] Xuan Chen,Haiming Duan*, Biaobing Cao “The evolution mechanism of Mo catalyst at the initial stage of catalytic growth of single-walled carbon nanotubes” Carbon, 211, 118106 (2023) 本论文被全球工程领域著名科技机构Advances in Engineering专题报道

https://advanceseng.com/evolution-molybdenum-catalysts-carbon-nanotube-synthesis/

[121] Zhangjie Qin, Zhaofeng Wu*, Qihua Sun, Jun Sun, Min Zhang, Talgar Shaymurat, Changwu Lv*,Haiming Duan* “Biomimetic Gas Sensor Derived from Disposable Bamboo Chopsticks for Highly Sensitive and Selective Detection of NH₃” Chemical Engineering Journal, 462, 142203 (2023)

[120]Chuanchuan Zhang,Haiming Duan*,Biaobing Cao “First-principle studies of monolayer and bulk InSe_1-xS_x” Applied Surface Science,615,156389(2023)

[119] Dehe Zhang, Aolin Li, Bei Zhang, Wenzhe Zhou*,Haiming Duan*and Fangping Ouyang* “Combined piezoelectricity, valley splitting and Dzyaloshinskii–Moriya interaction in Janus GdXY (X, Y = Cl, Br, I) magnetic semiconductors” Physical Chemistry Chemical Physics, 25,8600-8607(2023)

[118] Fei Yan, Da Lei, Jiguang Li,Haiming Duan*, Xincun Dou* “A Deep Understanding on the Effective Generation of Twisted Intramolecular Charge Transfer by Protonation in Thiazolo[5,4-d]thiazole Derivatives” Journal of Physical Chemistry A, 127(4), 902–912 (2023)

[117] Dezhong Li, Da Lei, Wenfei Ren, Jiguang Li, Xinyi Yang, Zhenzhen Cai,Haiming Duan*, Xincun Dou* "A TD-DFT study of a class of D-π-A fluorescent probes for detection of typical oxidants" Organic & Biomolecular Chemistry, 21, 315-322 (2023)

[116] Bei Zhang*, Yaoxing Sun, Shidong Zhang, Aolin Li, Jiming Dong, Jing Wang,Haiming Duan*, Fangping Ouyang* “Spin transport property of Cr₂C based nanoscale devices: A first principle study” Results in Physics, 45, 106228 (2023)

[115] Yi Jiang, Maidina Aireti, Xudong Leng, Xu Ji, Jing Liu, Xiuhua Cui*,Haiming Duan*, Qun Jing, Haibing Cao “Structures, Electronic and Magnetic Properties of CoK_n(n=2-12) Clusters: A particle swarm optimization prediction jointed with first-principle investigation” Nanomaterials, 13, 2155 (2023)

[114] Xinwang Zhai, Zhaofeng Wu*, Qihua Sun, Jun Sun, Fengjuan Chen, Min Zhang,Haiming Duan* “Bioinspired Bacterial Cellulose Carbon Nanofbers/AgO Composite for Sensitive and Selective Detection of H₂O₂Vapor at Room Temperature” Journal of Electronic Materials, 52, 5377 (2023)

[113] Yuzhi Zhang, Zhaofeng Wu*, Jun Sun, Qihua Sun, Fengjuan Chen, Lixiang Liu, Min Zhang*,Haiming Duan* "Modulation of gas sensing properties of chitin-based carbon fibers and Fe3O4/carbon fibers by controlling carbonization temperature" Sensors & Actuators: A. Physical, 363, 114760 (2023)

[112] Zhangjie Qin, Zhaofeng Wu*, Qihua Sun, Jun Sun*, Min Zhang, Fengjuan Chen, Dongzhi Zhang, Changwu Lv*,Haiming Duan “Dog nose-inspired high-performance ammonia sensor based on biochar/SnO₂composite” Carbon, 213, 118297 (2023)

[111] Ziyu Wang, Xuekun Jin, Fengjuan Chen*, Xuanyu Kuang, Junyong Min,Haiming Duan, Junhua Li, Jianjun Chen* “Oxygen vacancy induced interaction between Pt and TiO2 to improve the oxygen reduction performance” Journal of Colloid and Interface Science, 650, 901-912 (2023)

[110] Xinwang Zhai, Zhaofeng Wu*, Qihua Sun*, Jun Sun, Rabigul Tursun, Min Zhang,Haiming Duan, and Dongzhi Zhang* “Fe₂O₃Nanorod/Bacterial Cellulose Carbon Nanofiber Composites for Enhanced Acetone Sensing” ACS Appl. Nano Mater., 6(13), 12168-12176 (2023)

[109] Can Deng, Jialong Wang, Mei Hu, Xiuhua Cui*,Haiming Duan, Peng Li*, Ming-Hsien Lee "Positive and Negative Contribution from Lead–Oxygen Groups and Halogen Atoms to Birefringence: A First Principles Investigation" Nanomaterials, 13, 3037 (2023)

[108] Yuzhi Zhang, Zhaofeng Wu*, Jun Sun*, Qihua Sun, Fengjuan Chen, Min Zhang,Haiming Duan “Synthesis and Sensing Performance of Chitin Fiber/MoS2 Composites” Nanomaterials, 13(9), 1567 (2023)

[107] Yang Yu, Fengjuan Chen *, Xuekun Jin *, Junyong Min,Haiming Duan, Jin Li, Zhaofeng Wu, Biaobing Cao “Oxygen vacancies-rich S-cheme BiOBr/CdS heterojunction with synergetic effect for highly efficient light emitting diode-driven pollutants degradation” Nanomaterials, 13, 830 (2023)

[106] L. X. Liu, Z. F. Wu*, Q. H. Sun, M. Zhang,H. M. Duan “Preparation of Carbon Material Derived from Walnut Shell and Its Gas-Sensing Properties” Journal of Electronic Materials, 52, 3092 (2023)

[105] Ruixin Zhang, Xiuhua Cui*,Haiming Duan, Qun Jing*, Zhaohui Chen, Ming-Hsien Lee, Haibin Cao “The induced polarization enhanced birefringence in AlPS₄family: A first-principles investigation” Chem. Phys. Lett.,822,140496(2023)

[104] Minghua He, Xuekun Jin, Fengjuan Chen*, Jianjun Chen*, Junyong Min,Haiming Duan, Xuanyu Kuang, Jin Li, Zhaofeng Wu, Junhua Li “Synergistic effect of Mn³⁺and oxygen vacancy on the bifunctional oxygen electrocatalytic performance of MnO_X/CNTs composites” Journal of Alloys and Compounds,933,167728(2023)

[103] Guibo Zheng, Bei Zhang,Haiming Duan, Wenzhe Zhou*, Fangping Ouyang* "Magnetic proximity controlled Rashba and valley splittings in monolayer Janus ZrNX/VTe₂(X = Br, I) heterostructure" Physica E, 148,115616(2023)

2022年

[102] Qihua Sun, Zhaofeng Wu*, Zhangjie Qin, Xuan Chen, Chuanchuang Zhang, Biaobin Cao,Haiming Duan*, Jun Zhang* “Dog nose inspired high-performance NH3 gas sensor of biomass carbon materials with pleated structure derived from rose tea” Journal of Materials Chemistry A, 10, 14326-14335 (2022)

[101]Chuanchuan Zhang, Xuan Chen, Biaobing Cao,Haiming Duan*, Qihua Sun, Fangping Ouyang “Tuning the Band Gap of the InSe Monolayer by Substitutional Doping” Applied Surface Science,579,152190(2022)

[100] Qihua Sun, Zhaofeng Wu*,Biaobing Cao, Xuan Chen, Chuanchuan Zhang, Talgar Shaymurat,Haiming Duan*, Jun Zhang*, Min Zhang* “Gas sensing performance of biomass carbon materials promoted by nitrogen doping and p-n junction” Applied Surface Science,592,153254(2022)

[99] Xuan Chen,Haiming Duan*, Biaobing Cao, Qihua Sun, Wenhui Yang “The evolution mechanism of FeMo alloy catalyst for growth of single-walled carbon nanotube” Physical Chemistry Chemical Physics, 24,25480-25486(2022) [98]Shuwei Lu, Jun Zhang*,Haiming Duan*

“Effects of B substitution for P on structure and magnetic properties of FePB amorphous alloys by first principle investigation” Intermetallics, 149, 107674 (2022)

[97] Zhaofeng Wu, Min Zhang*, Shuai Cao, Long Wang, Zhangjie Qin, Furu Zhong,Haiming Duan* “Flexible all-biomass gas sensor based on doped carbon quantum dots/nonwoven cotton with discriminative function” Cellulose,29, 5817-5832 (2022)

[96] Shuwei Lu, Lei Xu, Biaobing Cao, Jun Zhang*,Haiming Duan*, Qiang Li* “Structural and magnetic effects of Mn addition on CoB amorphous alloy by first principle simulation” Results in Physics, 34, 105317 (2022)

[95] Wenbo Zhao, Minghua He, Fengjuan Chen*, Xuekun Jin,Haiming Duan*, Mengqiu Long, Zhaofeng Wu, Biaobing Cao, Yang Yu “One-pot synthesis of flower-like SnS2/SnO2 heterojunction with enhanced visible light photocatalytic performance” Optical Materials, 123, 111934 (2022)

[94] Zhaofeng Wu, Yidan Xia, Lixiang Liu, Qihua Sun, Jun Sun, Furu Zhong, Min Zhang*,Haiming Duan* “Preparation and gas sensing properties of hair-based carbon sheets” Nanomaterials, 12, 3512 (2022)

[93] Xingwen Yang, Zhaofeng Wu*, Zhangjie Qin, Fengjuan Chen, Changwu Lv, Min Zhang*, Furu Zhong, Talgar Shaymurat,Haiming Duan* “Highly selective and sensitive phenol sensor based on cattail carbon fibre operating at room temperature” Sensors&Actuators: A. Physical, 341, 113593 (2022)

[92] Shuwei Lu, Lei Xie, Biaobing Cao, Lei Xu, Qiang Li*,Haiming Duan*, Jun Zhang*, Chuntao Chang, Hongxiang Li “Effect of Fe substitution with Co on the magnetic properties of Fe₈₀P₁₃C₇amorphous alloys: An abinitio molecular dynamics study” J. Magn. Magn. Mater., 554, 169313 (2022)

[91] Jun Sun*, Zhaofeng Wu*, Ming-Hsien Lee,Haiming Duan* “A Theoretical Perspective to Study the Optical Properties of Tetrafluoroborates” ChemPhysChem, 23(15), e202200205 (2022)

[90] X. J. Dai, M. Z. Cheng, C. C. Zhang, Q. H. Sun, B. B. Cao, F. P. Ouyang, andH. M. Duan* “Strain engineering of undoped and Na-doped 1D Cd₈O₈nanowires” Eur. Phys. J. D76(9), 173 (2022)

[89]M. Cheng, X. Dai, B. Cao, F. Ouyang,H. Duan* “A Density Functional Investigation of the Doping Modification of ZnO Cluster-Assembled Nanowires” Eur. Phys. J. B95(6): 100 (2022)

[88] Q. Y. Wang, Z. F. Wu*, M. Zhang*, Z. J. Qin, L. Wang, F. R. Zhong,H. M. Duan* “Gas-Sensing Properties and Preparation of Waste Mask Fibers/ZnS Composites” J. Electron. Mater., 51, 3843-3850 (2022)

[87] Xiayidan, Zhaofeng Wu*, Zhangjie Qin, Fengjuan Chen, Changwu Lv, Min Zhang, Talgar.Shaymurat,Haiming Duan “Wool-Based Carbon Fiber/MoS₂Composite Prepared by Low-Temperature Catalytic Hydrothermal Method and Its Application in the Field of Gas Sensors” Nanomaterials, 12, 1105 (2022)

[86]YanyanQian,QunJing,HaimingDuan,Ming-HsienLee,HaibinCao “First-principles study of the influence of lone pair electrons and molecular groups on the birefringence of phosphate and fluorophosphate” Physica B,630, 413676(2022)

[85]YixiTang; WenzheZhou; BeiZhang;Haiming Duan; FangpingOuyang* “First-principle studies on the metal/semiconductor properties and strain-tuned electronic structures of SnP₃monolayer” Computational Materials Science,203,111047(2022)

[84] Liang Wu, Guibo Zheng, Wenzhe Zhou*, Dehe Zhang, Shuixian Qu, Bei Zhang,Haiming Duan, Fangping Ouyang* “Engineering electronic structures of Janus monolayer group-III monochalcogenides via biaxial strain” Physics Letters A, 455, 128504 (2022)

[83] Xuekun Jin, Jianjun Chen*, Fengjuan Chen*,Haiming Duan, Ziyu Wang, Junhua Li “Solid-state Synthesis of ZnO/ZnS Photocatalyst with Efficient Organic Pollutant Degradation Performance” Catalysts, 12(9), 981 (2022)

[82] Lu Li, Yanyan Qian, Xudong Leng, Xiuhua Cui,Haiming Duan, Ming-Hsien Lee, Haibin Cao, and Qun Jing* “First-Principles Investigation About Different Sequence of Stereochemical Activity and Birefringence in Antimony Halides”

Phys. Status Solidi B, 259, 2100576 (2022) 2021年

[81] Qihua Sun, Zhaofeng Wu*,MingZhang,Zhangjie Qin,Shuai Cao, Furu Zhong, Shasha Li,Haiming Duan*,Jun Zhang* "Improved gas-sensitive properties by heterojunction of hollow porous carbon micron tubes derived from sycamore fibers" ACS Sustainable Chemistry & Engineering,9, 14345(2021)

[80]Shuwei Lu, Lei Xu, Biaobing Cao,Haiming Duan*, Jun Zhang* and Qiang Li* “Effects of the Addition of Co or Ni Atoms on Structure and Magnetism of FeB Amorphous Alloy: Ab Initio Molecular Dynamics Simulation” Materials,14,6283(2021)

[79] Zhaofeng Wu*,Shuai Cao,Qihua Sun,Furu Zhong, MingZhang*,Haiming Duan* "Mechanical, thermal and gas sensing properties of flexible multi-walled carbon nanotubes/waterborne polyurethane composite film" Composites Science and Technology,216,109040(2021)

[78]ShuaiCao; Zhaofeng Wu*; Qihua Sun; Weiyu Zhang; Sadeh Beysen; Shuying Wang; Talgar Shaymurat; MinHang*;Haiming Duan* “Gas sensing properties of cotton-based carbon fibers and ZnO/carbon fibers regulated by changing carbonization temperatures” Sensors & Actuators: B. Chemical,337,129818 (2021)

[77] Wenzhe Zhou; Jianyong Chen; Bei Zhang;Haiming Duan; Fangping Ouyang* “Manipulation of the Rashba spin-orbit coupling of distorted 1T-phase Janus WSSe monolayer: dominated by charge transfer and orbital components”

Phys. Rev. B103,195114(2021)

[76] Jialin Li, Yunpeng Wang, Shidong Zhang,Haiming Duan, and Mengqiu Long* “First-principles Investigations on a Two-dimensional S₃N₂/Black Phosphorene van der Waals Heterostructure: Mechanical, Carrier Transport and Thermoelectric Anisotropy” Journal of Physics: Condensed Matter,33, 425301(2021)

[75]Kui Wang;Qun Jing*;Zhenzhen Wan; Ming-Hsien Lee;Haiming Duan; Haibin Cao; Jun Zhang* “Different mechanism of stereochemical activity and birefringence in post-transition metal halides:A first-principles investigation” J. Solid State Chem., 297, 122038(2021)

[74]Madena; Y. Jiang; H.B. Cao;H.M. Duan; X.H. Cui; Q. Jing; X. Xue "The cage-like structure enhanced magnetic moment in ScKn(n=2-12) clusters: A first-principles jointed particle swarm optimization investigation" Int. J. Quantum Chem.e26654 (2021)

2020年

[73]Weiyu Zhang,ZhaofengWu*,Xinpeng Zhang,Karimay Abdurahman,Yali Cao, Dianzeng Jia*,Haiming Duan* "Mechanical, electromagnetic shielding and gas sensing properties of flexible cotton fiber/polyaniline composites" Composites Science and Technology,188,107966(2020)

[72] Weiyu Zhang,Zhaofeng Wu*,Jindou Hu,Yali Cao,Jixi Guo,Mengqiu Long,Haiming Duan*, Dianzeng Jia* "Flexible chemiresistive sensor of polyaniline coated filter paper prepared by spraying for fast and non-contact detection of nitroaromatic explosives" Sensors & Actuators: B. Chemical,304,127233(2020)

[71] Weiyu Zhang,Shuai Cao,Zhaofeng Wu*, Min Zhang,Yali Cao,Jixi Guo,Furu Zhong,Haiming Duan*, Dianzeng Jia* “High-Performance Gas Sensor of Polyaniline/Carbon Nanotube Composites Promoted by Interface Engineering” Sensors,20,149(2020)

[70]Zhenzhen Miao, Can Cao, Bei Zhang,Haiming Duan*, Mengqiu Long* “First-principles study on the effects of doping and adsorption on the electronic and magnetic properties of diamond nanothreads” Physica E,118,113949 (2020)

[69] Xiaolin Guo,Haiming Duan*,Biaobing Cao, Shuwei Lu, Ablat Abliz,Zhaofeng Wu,Fengjuan Chen, Xuan Chen,Zhenzhen Miao,Mengqiu Long “Cd₁₂O₁₂cage cluster assembly nanowires and band gap regulation：A first-principles investigation” Phys. Lett. A384,126463(2020)

[68]Zhenzhen Miao, Can Cao, Bei Zhang,Haiming Duan*, Mengqiu Long* “Effects of 3d-transition metal doping on the electronic and magnetic properties of one-dimensional diamond nanothread” Chin. Phys. B29(6): 066101 (2020)

[67]XiaolinGuo,Haiming Duan*, Biaobing Cao,Shuwei Lu,Mengqiu Long,Fengjuan Chen,Ablat Abliz,Zhaofeng Wu,Qun Jing,Zhenzhen Miao, Xuan Chen “Adsorptionof small molecularson Rh₃X (X = 3d, 4d atoms) clusters: A DFT study” Mol. Phys. 118(17)e1746424(2020)

[66]Aerzigu Xukeer,Zhaofeng Wu*,Qihua Sun,Furu Zhong,Min Zhang, Mengqiu Long*,Haiming Duan* “Enhanced gas sensing performance of perovskite YFe_1-xMn_xO₃by doping manganese ions” RSC Advances,10, 30428 (2020)

[65] Fengjuan Chen*, Xuekun Jin, Dianzeng Jia*, Yali Cao,Haiming Duan, Mengqiu Long “Efficient treament of organic pollutants over CdS/graphene composites photocatalysts” Applied Surface Science,504,144422(2020)

[64] Jialin Li, Shidong Zhang, Yunpeng Wang,HaiMing Duan, and Mengqiu Long* “First-Principles Study of Strain Modulation in S3P2/Black Phosphorene vdW Heterostructured Nanosheets for Flexible Electronics” ACS Applied Nano Materials, 3(5): 4407-4417 (2020)

[63]Ablat Abliz*, Abdujappar Rusul,Haiming Duan, Ahemaitijiang Maimaiti, Linyu Yang, Min Zhang, Zhenyu Yang "Investigation of the Electrical Properties and Stability of HfInZnO Thin-Film Transistors"Chin. J. Phys.68, 788–795(2020)

[62] Xuerui Shi, Qun Jing*, Zhaohui Chen, Ming-Hsien Lee,Haiming Duan, Hanqin Ding* “Different mechanism of response of asymmetric lone pair electrons around ns2 cations to birefringence and second harmonic generation” J. Appl. Phys.128, 113104 (2020)

[61] Aihemaitijiang Sidike,Guanghua Guo,Dongde Li,Yaozhuang Nie,Biaobing Cao,Haiming Duan,Mengqiu Long “Spin Dependent Electronic Transport Properties of Zigzag Black Phosphorene Nanojunctions Induced by H, Li, O, Co Asymmetric Edge saturations” Phys. Lett. A384,126123 (2020)

[60]Xuekun Jin, Fengjuan Chen, Dianzeng Jia,Yali Cao,Haiming Duan, Mengqiu Long “A facile strategy for the fabrication of noble metal/ZnS composites with enhanced photocatalytic activities” RSC Advances,10,4455-4463(2020)

[59] Ablat Abliz*, Da Wan*,Haiming Duan, Linyu Yang, MamatrishatMamat,Henglei Chen, Lei Xu "Low-Frequency Noise in High Performances and Stability of Li-doped ZnO Thin-Film Transistors" J. Phys. D: Appl. Phys.,53,415110 (2020)

[58] Haitao Liu,Haibin Cao, Xiuhua Cui*,Haiming Duan, Qun Jing, Qian Wang* “The geometry, electronic and magnetic properties of VLi_n(n = 2–13) clusters using the first-principles and PSO method” Mol. Phys., 118(24) e1791990 (2020)

[57]Fengjuan Chen, Xuekun Jin, Dianzeng Jia, Yali Cao,Haiming Duan, Mengqiu Long “Facile synthesis of Ag/CdS composites with improved photocatalytic performance” Materials Research Bulletin,132, 110987(2020)

[56] Lu Li, Xiuhua Cui, Haibin Cao, Yi Jiang,Haiming Duan, Qun Jing, Jing Liu, Qian Wang “Structural evolution and magnetic properties of ScLin (n=2~13) clusters: A PSO and DFT investigation” Chin. Phys. B29(7):077101(2020)

2019年

[55]Chuanchuan Zhang,Haiming Duan*,Xin Lv, Biaobing Cao, Ablat Abliz,Zhaofeng Wu*, Mengqiu Long “Static and dynamical Isomerization ofCu₃₈clusters” Scientific Reports,9,7564(2019)

[54] Qihua Sun, Zhaofeng Wu*, Yali Cao, Jixi Guo, Mengqiu Long,Haiming Duan*, Dianzeng Jia* "Chemiresistive Sensor Arrays based on Noncovalently Functionalized Multi-Walled Carbon Nanotubes for Ozone Detection" Sensors and Actuators B: Chemical, 297,126689(2019)

[53] Qihua Sun, Zhaofeng Wu*,Haiming Duan*, Dianzeng Jia* "Detection of triacetone triperoxide (TATP) precursors with an array of sensors based on MoS2/RGO composites" Sensors, 19,1281(2019)

[52] Ablat Abliz*, Da Wan, Linyu Yang, Mamatrishat Mamat, Henglei Chen, Lei Xu, Chunlan Wang,Haiming Duan* "Investigation on the electrical performances and stability of W-doped ZnO thin-film transistors"

Materials Science in Semiconductor Processing,95,54-58(2019)

[51]HongyingBian,Haiming Duan*,Bowen Zeng,Fengjuan Chen,Qun Jing,Biaobin Cao,Mengqiu Long* "Electronic and magnetic properties of the transition-metal absorbed blue-phosphorus/MoS₂heterostructure: A first-principles investigation" AIP Advances,9, 065207(2019)

[50]Qiaoqiao Zhang, Hahaer Mushahali,Haiming Duan*, Ming-Hsien Lee, Qun Jing* "The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation" Optik179,89-98(2019)

[49]Ablat Abliz,LeiXu*, Da Wan,Haiming Duan,Jingli Wang,Chunlan Wang, Shijun Luo, Chuansheng Liu*

"Effects of Yttrium Doping on the Electrical Performances and Stability of ZnO Thin-Film Transistors" Applied Surface Science,475,565-570(2019)

[48]Xuekun Jin, Fengjuan Chen, Dianzeng Jia,Yali Cao,Haiming Duan, Mengqiu Long, Linyu Yang "Influences of synthetic conditions on the photocatalytic performance of ZnS/graphene composites" Journal of Alloys and Compounds,780,299-305(2019)

[47] Dongde Li, Xiaojiao Zhang, Mingjun Li,Haiming Duan, Bingchu Yang, Mengqiu Long "Spin-dependent transport properties of debrominated tetrabromopolyaromatic with Cu or Co doping embedded between zigzag graphene nanoribbon electrodes" Phys. Lett. A383, 2185-2192(2019)

[46] Zhuanhui Yue, Qiang Li*, Wenbiao Zhang, Mingcan Li, Haiming Duan, Chuntao Chang, Hongxiang Li "Effect of mutual substitution of Fe and Ni elements on the plasticity of Fe/Ni-based amorphous alloys:Ab initio molecular dynamics simulations" J. Non-Cryst. Solids,514,46-51(2019)

2018年

[45] Linna Shao, Zhaofeng Wu*,Haiming Duan*, Talgar Shaymurat “Discriminative and rapid detection of ozone realized by sensor array of Zn²⁺doping tailored MoS₂ultrathin nanosheets” Sensors and Actuators B: Chemical, 258, 937-946 (2018)

[44] Luohong Shi, Qiang Li*,Haiming Duan*, Wenbiao Zhang, Weiming Yang, Hongxiang Li, Chuntao Chang "The correlation between mechanical properties and structure of Fe-Ni-P-B amorphous alloys: Ab initio molecular dynamics simulations"

J. Non-Cryst. Solids, 491, 1-6 (2018)

[43] Xiangping Chen,Haiming Duan*,Biaobing Cao,Mongqiu Long “The global optimization of Pt₁₃cluser using the first-principles molecular dynamics with the quenching technique” Journal of Statistical Physics, 171(3), 427-433 (2018)

[42] Qiaoqiao Zhang, Qun Jing*,Haiming Duan*, Haibin Cao "The relationship between covalent bonds and the optical response in a nonpolar family ATeMoO₆ (A=Mg, Zn, Cd): A Berry-Phase investigation " J. Solid State Chem., 264, 22-28 (2018)

[41]Jun Zhang, Weixin Kong*,Haiming Duan* “The directed self-assembly of amphiphilic diblock Copolymers in selective solvents” J. Disper. Sci. Technol., 39(3), 326-332 (2018)

[40]Jialin Li,Haiming Duan,Bowen Zeng,Qun Jing,Biaobin Cao,Fengjuan Chen,Mengqiu Long* "Strain-Induced Band Structure Modulation in Hexagonal Boron Phosphide/Blue Phosphorene vdW Heterostructure" J. Phys. Chem. C, 122,26120-26129(2018)

[39] Shidong Zhang, Xiaojiao Zhang, Mingjun Li*, Bowen Zeng,Haiming Duan, Dan Zhang, Mengqiu Long* “Study on the electronic structures and transport properties of the polyporphyrin nanoribbons with different edge configurations” Phys. Lett. A382(38), 2769-2775 (2018)

[38] Dongde Li, Di Wu, Xiaojiao Zhang, Bowen Zeng, Mingjun Li,Haiming Duan, Bingchu Yang, Mengqiu Long "The spin-dependent electronic transport properties of M(dcdmp)2(M=Cu, Au, Co, Ni) molecular devices based on zigzag graphene nanoribbon electrodes" Phys. Lett. A382(21), 1401-1408 (2018)

[37]Bowen Zeng, Mengqiu Long, Xiaojiao Zhang, Yulan Dong, Mingjun Li, Yougen Yi;Haiming Duan "Strain engineering on electronic structure and carrier mobility in monolayer GeP₃" Journal of Physics D: Applied Physics, 51(23), 235302 (2018)

[36] Ablat Abliz, Da Wan, Jui-Yuan Chen, Lei Xu, Jiawei He, Yanbing Yang,Haiming Duan, Chuansheng Liu, Changzhong Jiang, Huipeng Chen, Tailiang Guo, and Lei Liao "Enhanced Reliability of InGaZnO Thin-Film Transistors through Design of Dual Passivation Layers" IEEE Transactions on Electron Devices, 65(7), 2844-2849 (2018)

2017年

[35] Xuefang Xie, Jun Sun, Biaobing Cao,Haiming Duan* “Geometrical and electronic structures of small Co-Mo nanoclusters” RSC Advances,7, 4933-4940 (2017)

[34]Jiawei Jiang, Qiang Li*, andHaiming Duan*, Hongxiang Li “The effects of metalloid elements (P, C, B) on the properties of Co-based amorphous alloys studied by ab initio molecular dynamics simulations” Comp. Mater. Sci., 130, 76-83 (2017)

[33]Di Wu, Qiang Li*, and Haiming Duan* “Ab initio molecular dynamics simulation on the glass forming ability of Ni-metalloid amorphous alloys” J. Non-Cryst. Solids, 461, 87-92 (2017)

[32] Jun Sun, Xuefang Xie, Biaobing Cao,Haiming Duan* “A density-functional theory study of Au₁₃, Pt₁₃, Au₁₂Pt and Pt₁₂Au clusters” Comput. Theor. Chem., 1107, 127-135 (2017)

[31] Y.Y. Jiang, X. F. Xie, I. Hamid,C. Chen*,H. M. Duan* “Theoretical simulation of CO₂capture by Al₁₁Mg₃^-cluster” Mater. Res. Express, 4(4), 046302 (2017)

[30]Jun Zhang, Weixin Kong*,Haiming Duan “Soft Confinement-Induced Morphologies of the blends of AB diblock Copolymers and C homopolymers” Langmuir, 33(12), 3123-3133 (2017)

[29] Zhaofeng Wu,Haiming Duan, Zhijun Li*, Jixi Guo, Furu Zhong, Yali Cao*, Dianzeng Jia* “Multichannel Discriminative Detection of Explosive Vapors with an Array of Nanofibrous Membranes Loaded with Quantum Dots” Sensors, 17(11), 2676 (2017)

2016年

[28]Jiao Li, Yanqi Liu, Jingjing Zhang, Xiaogang Liang,Haiming Duan* “Density functional theory study of the adsorption of hydrogen atomson Cu₂X (X = 3d) clusters” Chem. Phys. Lett., 651, 137-143 (2016)

[27]Yanqi Liu, Jingjing Zhang, Jiao Li, Xiaogang Liang,Haiming Duan* “Hydrogen, oxygen and nitrogen adsorption on Rh_n-1X (n = 2–5, X = 3d, 4d atoms) clusters: A DFT study” Comput. Theor. Chem., 1085, 56-65 (2016)

[26]Jingjing Zhang, Jun Sun, Yanqi Liu, Jiao Li, Xiaogang Liang,Haiming Duan* “The first-principles study of Al₁₂X (X = Sc-Zn) clusters and their adsorption of H, O and N” AIP Advances,6, 075312 (2016)

[25]Xiaogang Liang,Ilyar Hamid,Haiming Duan* “Dynamical stabilities of the icosahedral-like clusters and their ability to form quasicrystals” AIP Advances,6, 065017 (2016)

2015年及之前

[24] Wenbiao Zhang, Qiang Li*, and Haiming Duan* “Study of the effects of metalloid elements (P, C, B) on Fe-based amorphous alloys by ab initio molecular dynamics simulations” J. Appl.Phys.,117, 104901 (2015)

[23] Ilyar Hamid, Meng Fang,Haiming Duan* “Molecular dynamical simulations of melting behaviors of metal clusters” AIP Advances,5, 047129 (2015)

[22]Chu Chen, Weixin Kong,Hai-Ming Duanand JunZhang “Theoretical simulation of the reduction of graphene oxide by lithium naphthalenide” Phys.Chem. Chem.Phys.,17,13654-13658(2015)

[21]Chu Chen, Weixin Kong,Hai-Ming Duanand JunZhang “Theoretical simulation of reduction mechanism of graphene oxide in sodium hydroxide solution” Phys.Chem. Chem.Phys.,16,12858-12864(2014)

[20] B. Zhang*, B. B. Cao, C. Chen, J. Zhang,H. M. Duan* “Density-functional theory study on neutral and charged M_nC₂(M=Fe, Co, Ni, Cu, n=1-5) clusters” Journal of Cluster Science,24, 197-207 (2013)

[19]李春丽，段海明*，买力坦.开来木 “Al_n(n=13-32)团簇熔化行为的分子动力学模拟研究” 物理学报，62(19), 193104(2013)

[18]C. Chen, J. Zhang,B. Zhang,H. M. Duan “Hydrogen Adsorption of Mg Doped Graphene Oxide: A First-Principles Study” J. Phys. Chem. C, 117, 4337-4344 (2013)

[17]Haiming Duan, Xiang Gao, Guanjian Fu, Jiaming Li “Theoretical investigation of encapsulation processes of C₆₀into single-wall carbon nanotubes” Phys. Lett. A375, 1412 (2011)

[16]吴洋，段海明* “采用Lennard-Jones原子间势研究(C60)_N分子团簇的结构演化行为” 物理学报，60(7), 076102(2011)

[15]鄂箫亮，段海明* “Gupta势结合遗传算法研究Co_nCu_55-n（n=0～55）混合团簇的结构演化及基态能量” 物理学报，59(8), 5672-5680(2010)

[14]Shuwei Lu, Jun Zhang,Haiming Duan* “Melting behaviors of Co_N(N=13, 14, 38, 55, 56) clusters” Chem. Phys.363(1-3), 7-12 (2009)

[13]刘建廷，段海明* “不同势下铱团簇结构和熔化行为的分子动力学模拟” 物理学报，58(7), 4826-4834(2009)

[12] Kim Bolton, Feng Ding, Anders Börjesson, Wuming Zhu,Haiming Duan, Arne Rosén, Avetik R. Harutyunyan and S. Curtarolo “Computational studies of catalytic particles for carbon nanotube growth” J. Comput. Theor. Nanosci.6, 1–15 (2009) (Invited Review article)

[11] Wuming Zhu, Haiming Duan, Kim Bolton “Diameter and Chirality Changes of Single-Walled Carbon Nanotubes During Growth: An ab-initio Study”J. Nanosci. Nanotechnol.,9(2),1222-1225(2009)

[10]Haiming Duan, Arne Rosén,Avetik Harutyunyan, Stefano Curtarolo, and Kim Bolton“Computational Studies of Small Carbon and Iron-Carbon Systems Relevant to Carbon Nanotube Growth”J. Nanosci. Nanotechnol.,8(11),6170-6177(2008)

[9] Z.X. Zhang,B.B. Cao,H.M.Duan* “Density-functional calculations of M_nC(M=Fe,Co,Ni,Cu,n=1-6)clusters” Journal of Molecular Structure: THEOCHEM 863,22-27(2008)

[8] Lin He &Duan Haiming*“Local electronic structure and magnetic properties of 3d transition metal doped GaAs”Sci China Ser G-Phys Mech Astron,51(5),470-480, (2008)

[7]Feng Ding, Peter Larsson, J. Andreas Larsson, Rajeev Ahuja,Haiming Duan, Arne Rosén, Kim Bolton“The Importance of Strong Carbon-Metal Adhesion for Catalytic Nucleation of Single-Walled Carbon Nanotubes”Nano Lett.8,463-468(2008)(Reported as a ‘Research Highlight’ inNature Nanotechnology-http://www.nature.com/nnano/reshigh/2008/0108/full/nnano.2008.21.html).

[6]Peter Larsson, J. Andreas Larsson, Rajeev Ahuja, Feng Ding, Boris Yakobson,Haiming Duan*,Arne Rosén, Kim Bolton“Calculating carbon nanotube – catalyst adhesion strengths”Phys. Rev. B75,115419 (2007) selected by Virtual Journal of Nanoscale Science Technology,15, 13 (2007)

[5]Haiming Duan*, Feng Ding, Arne Rosén,Avetik R. Harutyunyan, Toshio Tokune, Stefano Curtarolo,Kim Bolton“Size dependent melting mechanisms of iron nanoclusters”Chem. Phys.,333, 57-62(2007)

[4]Haiming Duan*, Feng Ding, Arne Rosén,Avetik R. Harutyunyan, Toshio Tokune, Stefano Curtarolo,Kim Bolton“Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study”

Euro. Phys. J. D43,185 (2007)

[3] Lin He &Duan Haiming*“Local electronic structure and magnetic properties of (Ga,Cr)N”Chinese Science Bulletin,51(13), 1546-1550(2006)

[2]H. M. Duan*, X. G. Gong, Q .Q. Zheng and H. Q. Lin,“Electronic structure and magnetic properties of Ni clusters” J. Appl. Phys.,89, 7308 (2001)

[1]H. M. Duan*and Q. Q. Zheng,“Symmetry and magnetic properties of transition metal clusters”Phys. Lett. A,280, 333 (2001)