Effects of intermolecular interaction and molecule-electrode couplings on molecular electronic conductance

被引：59

作者：

Geng, H ^{[1
]}

Yin, SW ^{[1
]}

Chen, KQ ^{[1
]}

Shuai, ZG ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Lab Organ Solids, Beijing 100080, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2005年 / 109卷 / 25期

关键词：

D O I：

10.1021/jp050650v

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

By applying nonequilibrium Green's function and first-principle calculation, we investigate the transport behavior of a prototype of a molecular device. The intermolecular interaction and molecule-electrode coupling effects are analyzed in detail, through which we can gain insight into the complexities within a molecular device such as intermolecular charge transport contributions and the imperfect molecule-electrode contact. The existing discrepancy between theory and experiment is discussed.

引用

页码：12304 / 12308

页数：5

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