Electron transport through molecular wire: effect of isomery

被引：7

作者：

Cheng, WW ^{[1
]}

Chen, H

Note, R

Mizuseki, H

Kawazoe, Y

机构：

[1] Fudan Univ, Natl Key Lab, Surface Phys Lab, Shanghai 200433, Peoples R China

[2] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China

[3] Tohoku Univ, Mat Res Inst, Sendai, Miyagi 9808577, Japan

来源：

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2005年 / 25卷 / 04期

基金：

中国国家自然科学基金;

关键词：

DFT; NEGF; electron transport; isomery;

D O I：

10.1016/j.physe.2004.09.006

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We report the electronic transport property of molecular wires by an ab inito molecular orbital theory on the basis of the first-principle density functional theory (DFT) and the non-equilibrium Green's function (NEGF) formalism. The wires consist of three kinds of isomer molecules (pyrimidine, pyrazine and pyridazine, shown in the first figure) which are attached to the atomic scale gold electrodes. Our calculation reveal: (1) the relative position of the double nitrogen atoms in the molecular rings can significantly affect the transport behavior due to change in the electronic structure of the molecule and (2) the conductance of pyrazine exhibits an ohmic character on a large range. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：643 / 646

页数：4

共 26 条

[11] An electromechanical amplifier using a single molecule [J].

Joachim, C ;

Gimzewski, JK .

CHEMICAL PHYSICS LETTERS, 1997, 265 (3-5) :353-357

[12] TUNING OF THROUGH-BOND ELECTRONIC COUPLING BY DONOR AND ACCEPTOR SUBSTITUTIONS IN THE [(NH3)5RU-1,4-DICYANOBENZENE-RU(NH3)5]5+ COMPLEX [J].

JOACHIM, C .

CHEMICAL PHYSICS LETTERS, 1991, 185 (5-6) :569-575

[13] Electrical transport through oligophenylene molecules: A first-principles study of the length dependence [J].

Kaun, CC ;

Larade, B ;

Guo, H .

PHYSICAL REVIEW B, 2003, 67 (12) :4

[14] Electron transport through a metal-molecule-metal junction [J].

Kergueris, C ;

Bourgoin, JP ;

Palacin, S ;

Esteve, D ;

Urbina, C ;

Magoga, M ;

Joachim, C .

PHYSICAL REVIEW B, 1999, 59 (19) :12505-12513

[15] Molecular electronics by the numbers [J].

Pantelides, ST ;

Di Ventra, M ;

Lang, ND .

PHYSICA B, 2001, 296 (1-3) :72-77

[16]

PAPACONSTANTOPO.DA, 1996, HDB BAND STRUCTURE E

[17] The drive to miniaturization [J].

Peercy, PS .

NATURE, 2000, 406 (6799) :1023-1026

[18] Accurate and simple analytic representation of the electron-gas correlation energy (vol 45, 13244, 1992) [J].

Perdew, John P. ;

Wang, Yue .

PHYSICAL REVIEW B, 2018, 98 (07)

[19] Theoretical study of a molecular resonant tunneling diode [J].

Seminario, JM ;

Zacarias, AG ;

Tour, JM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (13) :3015-3020

[20] A theoretical analysis of metal-molecule contacts [J].

Seminario, JM ;

De la Cruz, CE ;

Derosa, PA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (23) :5616-5617

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