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Nonequilibrium Green's function study on the electronic structure and transportation behavior of the conjugated molecular junction : Terminal connections and intramolecular connections

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タイトル: Nonequilibrium Green's function study on the electronic structure and transportation behavior of the conjugated molecular junction : Terminal connections and intramolecular connections
著者: Liu, Hongmei 著作を一覧する
Ni, Wenbin 著作を一覧する
Zhao, Jianwei 著作を一覧する
Wang, Nan 著作を一覧する
Guo, Yan 著作を一覧する
Taketsugu, Tetsuya 著作を一覧する
Kiguchi, Manabu 著作を一覧する
Murakoshi, Kei 著作を一覧する
キーワード: density functional theory
electrical conductivity
electrochemical electrodes
Green's function methods
molecular electronics
organic compounds
quantum interference phenomena
発行日: 2009年 6月28日
出版者: American Institute of Physics
誌名: Journal of Chemical Physics
巻: 130
号: 24
開始ページ: 244501
出版社 DOI: 10.1063/1.3151682
抄録: In the recent density functional-based calculations, it was found that the conductivity of naphthalene molecular wires can be modulated by altering the linking position of the molecule to the electrode [D. Walter, D. Neuhauser, and R. Baer, Chem. Phys. 299, 139 (2004)]. A quantum interference model was proposed to interpret the observation. In this paper, we further studied the conductance of a series of conjugated molecules containing aromatic rings using density functional theory combined with nonequilibrium Green's function method. For polyacene systems with different terminal connections, the conductivity is dependent on the substitution position of anchoring groups even with similar electron transport distance. The conductance of trans-substitution can be ten times or more as large as that of the cis-substitution. However, for the biphenyl system with different intramolecular connections, adding more connections between two benzene rings does not change the junction conductance. All these results indicate that the junction conductance is strongly dependent on the particular electron transport pathway. The alternating double-single linkage is the most probable one, since others are impeded by the single bonds. © 2009 American Institute of Physics.
Rights: Copyright 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Relation (URI): http://link.aip.org/link/?jcp/130/244501
資料タイプ: article
URI: http://hdl.handle.net/2115/38832
出現コレクション:雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

提供者: 村越 敬

 

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