安博体育登录入口计算物理研究室成立于2006年。研究室现有并行计算机架式集群服务器一台（具有11个计算节点，每个节点包含64核及256GB内存）及台式电脑20多套。主要研究领域为团簇物理、碳纳米管催化生长、介电材料、气敏半导体材料等。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、自治区优秀硕士学位论文指导教师等奖励。
研究室现有成员8人，其中教授1人，副教授4人。研究成员先后获批国家级科研项目10项，在国际知名学术刊物Nano Lett.、JACS、Phys. Rev. B、Inorg. Chem.、J. Appl. Phys.、Phys. Lett. A等发表SCI收录学术论文100余篇。
近三年发表SCI论文：
2016年
[1] 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)
[2] Yanqi Liu, Jingjing Zhang, Jiao Li, Xiaogang Liang, Haiming Duan*
“Hydrogen, oxygen and nitrogen adsorption on Rhn-1X (n = 2–5, X = 3d, 4d atoms) clusters: A DFT study”
Comput. Theor. Chem., 1085, 56-65 (2016)
[3] Xiaogang Liang, Ilyar Hamid, Haiming Duan*
“Dynamical stabilities of the icosahedral-like clusters and their ability to form quasicrystals”
AIP Advances, 6, 065017 (2016)
[4] 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)
[5] Jing Wang
“Effect of temperature on elasticity of P doped silicon nanowires”
Integrated Ferroelectrics, 176, 19-27 (2016)
2017年
[1] Xuefang Xie, Jun Sun, Biaobing Cao, Haiming Duan*
“Geometrical and electronic structures of small Co-Mo nanoclusters”
RSC Advances, 7, 4933-4940 (2017)
[2] 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)
[3] Jiawei Jiang, Qiang Li*, and Haiming 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)
[4] Y.Y. Jiang, X. F. Xie, I. Hamid, C. Chen*, H. M. Duan*
“Theoretical simulation of CO2 capture by Al11Mg3- cluster”
Mater. Res. Express, 4(4), 046302 (2017)
[5] 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)
[6] 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)
[7] 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)
[8] Chen, Z.; Zhang, Z.; Wu, R.; Dong, X.; Shi, Y.; Jing, Q.*
“Theoretical study on Pb2VO2F5: large birefringence derived from optical anisotropies of VO2F4 groups”
J. Mater. Sci., 53 (5), 3483-3492 (2017)
[9] Chen, Z.; Zhang, Z.; Dong, X.; Shi, Y.; Liu, Y.; Jing, Q.*
“Li3VO4: A Promising Mid-Infrared Nonlinear Optical Material with Large Laser Damage Threshold”
Cryst. Growth Des., 17 (5), 2792-2800 (2017)
[10] 马霞，王静*
“掺杂硅纳米梁谐振频率的理论模型及分子动力学模拟研究”
物理学报，66(10), 243-250（2017）
2018年
[1] 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)
[2] Xiangping Chen, Haiming Duan*, Biaobing Cao, Mongqiu Long
“The global optimization of Pt13 cluser using the first-principles molecular dynamics with the
quenching technique”
Journal of Statistical Physics, 171(3), 427-433 (2018)
[3] 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)
[4] Linna Shao, Zhaofeng Wu*, Haiming Duan*, Talgar Shaymurat
“Discriminative and rapid detection of ozone realized by sensor array of Zn2+ doping tailored MoS2 ultrathin nanosheets”
Sensors and Actuators B: Chemical, 258, 937-946 (2018)
[5] 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)
[6] 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)
[7] 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)
[8] Shidong Zhanga, 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)
[9] Zhang, Z.; Dong, X.; Chen, Z.; Shi, Y.; Jing, Q.*
“Pb10V6O25 : A new lead vanadate with apatite structure”
J. Mol. Struct., 1151, 223-229 (2018)
[10] Mushahali, H.; Mu, B.; Wang, Q.; Mamat, M.; Cao, H.; Yang, G.; Jing, Q.*
“A strategy for optical properties investigation in ABe2BO3F2 (A=K, Rb, Cs) using finite field methods”
Physica B: Condensed Matter, 541, 111-115 (2018)
[11] Jing, Q.; Yang, G.; Chen, Z.; Dong, X.; Shi, Y.
“A Joint Strategy To Evaluate the Microscopic Origin of the Second-Harmonic-Generation Response in Nonpolar ABCO3F Compounds”
Inorg. Chem., 57 (3), 1251-1258 (2018)
[12] Chen, Z.; Fang, Y.; Zhang, W.; Chen, W.; Lu, X.; Jing, Q.*; Lee, M. H.
“ALiZnP2O7 (A = Rb, Cs): Two Mixed Alkali Zinc Pyrophosphates Featuring a [Li2Zn2P4O20]14- Anionic Skeleton”
Inorg. Chem., DOI: 10.1021/acs.inorgchem.8b01140 (2018)
