Molecular conduction:: Do time-dependent simulations tell you more than the Landauer approach?

被引：74

作者：

Sanchez, Cristian G.

Stamenova, Maria

Sanvito, Stefano

Bowler, D. R.

Horsfield, Andrew P.

Todorov, Tchavdar N.

机构：

[1] Univ Nacl Cordoba, INFIQC, Fac Ciencias Quim, Unidad Matemat & Fis, RA-5000 Cordoba, Argentina

[2] Trinity Coll Dublin, Sch Phys, Dublin 2, Ireland

[3] UCL, Dept Phys & Astron, London WC1E 6BT, England

[4] Queens Univ Belfast, Atomist Simulat Ctr, Belfast BT7 1NN, Antrim, North Ireland

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 124卷 / 21期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1063/1.2202329

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：

A dynamical method for simulating steady-state conduction in atomic and molecular wires is presented which is both computationally and conceptually simple. The method is tested by calculating the current-voltage spectrum of a simple diatomic molecular junction, for which the static Landauer approach produces multiple steady-state solutions. The dynamical method quantitatively reproduces the static results and provides information on the stability of the different solutions. (c) 2006 American Institute of Physics.

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页数：7

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