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分享:Frontiers of Physics 2009,4(3) (SCIE收录)

已有 6008 次阅读 2009-5-12 14:23 |个人分类:Frontiers of Physics|系统分类:科研笔记

Cover illustration
Vol. 4, No. 3, 2009
Molecular orbitals for the symmetrical organic molecule 9,10-bis((2'-para-mercaptophenyl)-ethinyl)-anthracene show that the para position sulfur substituted molecules (top two: HOMO left and LUMO right) are extensive facilitating current to flow, while the meta position sulfur substituted ones (bottom two: LUMO up and HOMO down) are localized leading the current insensitive to bias. The distance between the sulfur atom and the gold electrode surface is 0.2 nm. The numerical results present that the molecular transport behavior is sensitive to its configurations and provide an opportunity to improve the conduction ability of the molecular devices. The electronic structures are calculated by the density functional theory B3PW91 gradient-corrected correlation functional with LanL2DZ basis set, with consideration of the Darwin relativistic effect. Please refer to the article “The first-principles calculation of molecular conduction” by Professor Hao CHEN, pp 327-336, in this issue. [Photo credits: Prof. Hao CHEN (陈灏) (Fudan University, China)]

Special Issue: Theoretical Modeling and Simulation of Nanostructures
Guest Editors: Jin-long YANG (杨金龙) and Yi LUO (罗毅)
Review Articles
Qiang FU (付强), Lan-feng YUAN (袁岚峰), Yi LUO (罗毅), Jin-long YANG (杨金龙)
Bing HUANG (黄兵), Qi-min YAN (严琪闽), Zuan-yi LI (李缵轶),
        Wen-hui DUAN (
Xiao-ping YANG (杨晓萍), Gang WU (吴刚), Jin-ming DONG (董锦明)
296  Studies on structural defects in carbon nanotubes
Hai-yan HE (
何海燕), Bi-cai PAN (潘必才)
Bin GAO (高斌), Jun JIANG (江俊), Yi LUO (罗毅)
Wei FAN (樊巍), Rui-qin ZHANG (张瑞勤)
Hao CHEN (陈灏)
Wang GAO (高旺), Qing JIANG (蒋青)
Liang CHEN (陈亮) , Cheng-gang ZHOU (周成冈), Jin-ping WU (吴金平),
        Han-song CHENG (
Research Articles
Xiao-jun WU, Men-hao WU, Xiao Cheng ZENG
Qin-wei SHI (石勤伟), Zheng-fei WANG (王征飞), Qun-xiang LI (李群祥), 
        Jin-long YANG (
Zhen-yu YANG (杨振宇), Ya-fei LI (李亚飞), Zhen ZHOU (周震)
Yi DING (丁一), Jun NI (倪军)
Zhi-xin GUO (郭志新), Xin-gao GONG (龚新高)
393  Sidewall fluorination and hydrogenation of single-walled carbon nanotubes: a density functional theory study
Li-mei YU (于丽梅), Ji-jun ZHAO (赵纪军), Jie-shan QIU (邱介山), Ce HAO (郝策), Hai WANG (王海)
Jing NING (宁静), Xin SHEN (沈昕), Zi-yong SHEN (申自勇),
         Xing-yu ZHAO (
赵兴钰), Shi-min HOU (侯士敏)
Fang WU (吴芳), Richard TJORNHAMMAR, Er-jun KAN (阚二军),
         Zhen-yu LI (
Nai-feng SHEN (沈乃丰), Yan-biao WANG (王彦彪), Sheng CHEN (陈昇),
        Jin-lan WANG (
Chuan-kui WANG (王传奎), Bin ZOU (邹斌), Xiu-neng SONG (宋秀能), Ying-de LI (李英德),
Zong-liang LI (
李宗良), Li-li LIN (蔺丽丽)
Zong-liang LIU (刘宗良), Xiao-yan YU (于晓燕), Ke-qiu CHEN (陈克求)
i   Guidelines for Authors
     Hefei National Laboratory for Physical Sciences at the Microscale (HFNL),
       Hefei, Anhui, China


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