HUSCAP logo Hokkaido Univ. logo

Hokkaido University Collection of Scholarly and Academic Papers >
Graduate School of Science / Faculty of Science >
Peer-reviewed Journal Articles, etc >

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

Files in This Item:
130-24_244501.pdf1.06 MBPDFView/Open
Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/38832

Title: Nonequilibrium Green's function study on the electronic structure and transportation behavior of the conjugated molecular junction : Terminal connections and intramolecular connections
Authors: Liu, Hongmei Browse this author
Ni, Wenbin Browse this author
Zhao, Jianwei Browse this author
Wang, Nan Browse this author
Guo, Yan Browse this author
Taketsugu, Tetsuya Browse this author →KAKEN DB
Kiguchi, Manabu Browse this author
Murakoshi, Kei Browse this author →KAKEN DB
Keywords: density functional theory
electrical conductivity
electrochemical electrodes
Green's function methods
molecular electronics
organic compounds
quantum interference phenomena
Issue Date: 28-Jun-2009
Publisher: American Institute of Physics
Journal Title: Journal of Chemical Physics
Volume: 130
Issue: 24
Start Page: 244501
Publisher DOI: 10.1063/1.3151682
Abstract: 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.
Type: article
URI: http://hdl.handle.net/2115/38832
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 村越 敬

Export metadata:

OAI-PMH ( junii2 , jpcoar_1.0 )

MathJax is now OFF:


 

 - Hokkaido University