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Electronic Transport Properties of Spin-Crossover Magnet Fe（Ⅱ）-N4S2 Complexes: 《Chinese Journal of Chemical Physics》2018年第1期33-38,I0001,共7页杜明丽胡玉洁黄静李群祥; supported by the National Natural Science Foundation of China(No.21473168 and No.11634011);the Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology; Spin-crossover （SCO） magnets can act as one of the most possible building blocks in molec- ular spintronics due to their magnetic bistability between the high-spin （HS） and low-spin （LS） states. Here, the electr...; 关键词：Electronic structure Transport property Spin-crossover magnet Spin-filteringeffect

单分子器件的输运特性被引量：2: 《中国科学：化学》2016年第1期12-26,共15页黄静李群祥杨金龙; 国家自然科学基金(21273208);国家重点基础研究发展计划(2014CB921101);安徽省自然科学基金(1408085QB26)资助; 近年来,在分子电子学这一新型交叉领域中不断涌现出一些新的实验和理论研究进展.本文在简要介绍分子电子学中目前常用的实验技术、主要的电子输运和热电输运理论之后,重点列举了一些分子整流、分子开关、负微分电阻、自旋过滤、分子场...; 关键词：单分子分子结电子输运功能分子器件

Impact of Oxygen Vacancy on Band Structure Engineering of n-p Codoped Anatase TiO2: 《Chinese Journal of Chemical Physics》2015年第2期155-160,I0001,共7页孟强强王加军黄静李群祥; This work was supported by the National Natural Sci- ence Foundation of China （No.11034006, No.21273208, and No.21473168）, the Anhui Provincial Natural Sci- ence Foundation （No.1408085QB26）, the hmdamental Research Funds for the Central Universities, the China Postdoctoral Science Foundation （No.2012M511409）, and the Supercomputing Center of Chinese Academy of Sciences, Shanghai and USTC Supercomputer Cen- ters.; Doping with various impurities is an effective approach to improve the photoelectrochemical properties of TiO2. Here, we explore the effect of oxygen vacancy on geometric and elec- tronic properties of compensated （i...; 关键词：Oxygen vacancy Band structure engineering n-p codoped Anatase TiO2

Negative Differential Resistance and Spin-Filtering Effects in Zigzag Graphene Nanoribbons with Nitrogen-Vacancy Defects: 《Chinese Journal of Chemical Physics》2014年第6期653-658,I0003,共7页徐婷黄静李群祥; This work was partially supported by the National Natural Science Foundation of China （No.20903003 and No.21273208）, the Anhui Provincial Natural Science Foundation （No.1408085QB26）, the China Postdoctoral Science Foundation （No.2012M511409）, the Supercomputer Center of Chinese Academy of Sciences, and University of Science and Technology of China and Shanghai Supercomputer Centers.; We explore the electronic and transport properties of zigzag graphene nanoribbons （GNRs） with nitrogen-vacancy defects by performing fully self-consistent spin-polarized density functional theory calculations combin...; 关键词：Defective graphene nanoribbon Electronic structure Spin-polarized transport property Negative differential resistance Spin-filtering

First-principles Study on Neutral Nitrogen Impurities in Zinc Oxide被引量：6: 《Chinese Journal of Chemical Physics》2012年第1期48-52,I0003,共6页李平邓胜华李义宝张莉刘果红黄静; The atomic geometries, electronic structures, and formation energies of neutral nitrogen im- purities in ZnO have been investigated by first-principles calculations. The nitrogen impuri- ties are always deep acceptors...; 关键词：FIRST-PRINCIPLES ZNO NITROGEN DOPING

First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene: 《Chinese Journal of Chemical Physics》2011年第4期439-443,I0004,共6页李淑娟类淑来黄静李群祥; This work was supported by the National Natural Science Foundation of China （No.20903003, No.11074235, and No.11034006）, the National Basic Research Program （No.2011CB921404）, the Chinese Academy of Sciences, the University of Science and Technology of China, and the Shanghai Supercomputer Center.; We present a first-principles study on the geometric, vibrational and electronic properties of a novel Y-based non-scandium mixed-metal nitride clusterfullerene （TiY2N@C80）. Theoretical results indicate that the fun...; 关键词：TiY2N@C80 Electronic structure DOPING Chemical modification First principles calculation

First-principles Study of Single Tin-phthalocyanine Molecule on Ag（111） Surface: 《Chinese Journal of Chemical Physics》2010年第5期565-569,622,共6页范慧丽类淑来黄静李群祥; Adsorption behavior and electronic structure of tin-phthalocyanine (SnPc) on Ag(111) surface with Sn-up and Sn-down conformations are investigated using first-principles calculations. Two predicted adsorption configur...; 关键词：Soft matter liquids and polymers Condensed matter: electrical magnetic and optical Surfaces interfaces and thin films

单分子器件电子输运性质的理论研究被引量：9: 《物理化学学报》2004年第F08期995-1002,共8页武晓君李群祥黄静杨金龙; 国家自然科学基金(20303015;20025309;50121202);国家重点基础研究发展规划项目基金(G1999075305;G2001CB3095)资助~~; 对当前单分子器件的理论和实验的研究进展作了简短评述,并简要介绍电子输运理论,最后给出一个基于非平衡态格林函数电子输运理论的全自洽方法,研究单个水分子在Au(111)电极之间的输运性质的计算实例.研究结果表明由于水分子与电极之间...; 关键词：分子器件水电子结构输运性质

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