Time-dependent simulation of conduction through a molecule

被引：0

作者：

Tomfohr, JK ^{[1
]}

Sankey, OF ^{[1
]}

机构：

[1] Arizona State Univ, Dept Phys & Astron, Tempe, AZ 85287 USA

来源：

PHYSICA STATUS SOLIDI B-BASIC RESEARCH | 2001年 / 226卷 / 01期

关键词：

D O I：

10.1002/1521-3951(200107)226:1<115::AID-PSSB115>3.0.CO;2-5

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present a method for performing time-dependent simulations of electron conduction through molecules. The method is based on the time-dependent Schrodinger equation recast as a matrix equation using a basis of non-orthogonal local orbitals. We present the basic theory and show the results of a simulation of conduction through benzene 1,4-dithiolate. A comparison with experimental data and with the results of the Green's function scattering theory of the conductivity of a molecule is made.

引用

页码：115 / 123

页数：9

共 13 条

[1] ELECTRON-ION DYNAMICS - A TECHNIQUE FOR SIMULATING BOTH ELECTRONIC-TRANSITIONS AND IONIC MOTION IN MOLECULES AND MATERIALS [J].

ALLEN, RE .

PHYSICAL REVIEW B, 1994, 50 (24) :18629-18632

[2] A method for ab initio nonlinear electron-density evolution [J].

Baer, R ;

Gould, R .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (08) :3385-3392

[3] Large on-off ratios and negative differential resistance in a molecular electronic device [J].

Chen, J ;

Reed, MA ;

Rawlett, AM ;

Tour, JM .

SCIENCE, 1999, 286 (5444) :1550-1552

[4] ELECTRONIC-STRUCTURE APPROACH FOR COMPLEX SILICAS [J].

DEMKOV, AA ;

ORTEGA, J ;

SANKEY, OF ;

GRUMBACH, MP .

PHYSICAL REVIEW B, 1995, 52 (03) :1618-1630

[5] First-principles calculation of transport properties of a molecular device [J].

Di Ventra, M ;

Pantelides, ST ;

Lang, ND .

PHYSICAL REVIEW LETTERS, 2000, 84 (05) :979-982

[6] Formalism, analytical model, and a priori Green's-function-based calculations of the current-voltage characteristics of molecular wires [J].

Hall, LE ;

Reimers, JR ;

Hush, NS ;

Silverbrook, K .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (03) :1510-1521

[7] VARIATIONAL PRINCIPLES FOR SCATTERING PROCESSES .1. [J].

LIPPMANN, BA ;

SCHWINGER, J .

PHYSICAL REVIEW, 1950, 79 (03) :469-480

[8]

Lo'wdin P. O., 1970, ADV QUANTUM CHEM, V5, P185, DOI DOI 10.1016/S0065-3276(08)60339-1

[9] ELECTRON CONDUCTION IN MOLECULAR WIRES .1. A SCATTERING FORMALISM [J].

MUJICA, V ;

KEMP, M ;

RATNER, MA .

JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (08) :6849-6855

[10] Conductance of a molecular junction [J].

Reed, MA ;

Zhou, C ;

Muller, CJ ;

Burgin, TP ;

Tour, JM .

SCIENCE, 1997, 278 (5336) :252-254

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