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《Chemical Journal of Chinese Universities》 2007-05
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Theoretical Study on the Electron Transport of Oligophenylene Derivatives Molecular Devices

OUYANG Sheng-De, YI Yuan-Ping, GENG Hua, SHUAI Zhi-Gang*(Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China)  
By applying the hybrid density functional theory coupled with Green′s function method, we investigated the conjugation length dependence of the electron conductance by calculating the current-voltage characteristics of the molecular junctions composed of benzene derivatives. At low bias, we found a perfect exponential decay form with an exponent 0.47 for the system.
【Fund】: 国家自然科学基金(批准号:90301001 10425420)资助.
【CateGory Index】: TN301
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7 Guo Chao Zhang Zhen-Hua Pan Jin-Bo Zhang Jun-Jun (School of Physics and Electronic Science,Changsha University of Science and Technology,Changsha 410004,China);Effects of end groups on the rectifying performance in D-B-A molecular rectifiers[J];Acta Physica Sinica;2011-11
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【Secondary Citations】
Chinese Journal Full-text Database 1 Hits
1 Li Ying\|De\ Li Hong\|Hai\ Wang Chuan\|Kui (Department of Physics,Shandong Normal University,Jinan\ 250014,China);Charge transport properties of a molecular wire investigated by first principles[J];Acta Physica Sinica;2002-10
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