A generalized quantum chemical approach for elastic and inelastic electron transports in molecular electronics devices

被引：85

作者：

Jiang, J ^{[1
]}

Kula, M ^{[1
]}

Luo, Y ^{[1
]}

机构：

[1] Royal Inst Technol, Alba Nova, S-10691 Stockholm, Sweden

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 124卷 / 03期

关键词：

D O I：

10.1063/1.2159490

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 generalized quantum chemical approach for electron transport in molecular devices is developed. It allows one to treat devices where the metal electrodes and the molecule are either chemically or physically bonded on equal footing. An extension to include the vibration motions of the molecule has also been implemented which has produced the inelastic electron-tunneling spectroscopy of molecular electronics devices with unprecedented accuracy. Important information about the structure of the molecule and of metal-molecule contacts that are not accessible in the experiment are revealed. The calculated current-voltage (I-V) characteristics of different molecular devices, including benzene-1,4-dithiolate, octanemonothiolate [H(CH2)(8)S], and octanedithiolate [S(CH2)(8)S] bonded to gold electrodes, are in very good agreement with experimental measurements. (c) 2006 American Institute of Physics.

引用

页数：10

共 46 条

[1] Density-functional method for nonequilibrium electron transport -: art. no. 165401 [J].

Brandbyge, M ;

Mozos, JL ;

Ordejón, P ;

Taylor, J ;

Stokbro, K .

PHYSICAL REVIEW B, 2002, 65 (16) :1654011-16540117

[2] Inelastic effects on the transport properties of alkanethiols [J].

Chen, YC ;

Zwolak, M ;

Di Ventra, M .

NANO LETTERS, 2005, 5 (04) :621-624

[3] Inelastic current-voltage characteristics of atomic and molecular junctions [J].

Chen, YC ;

Zwolak, M ;

Di Ventra, M .

NANO LETTERS, 2004, 4 (09) :1709-1712

[4] Making electrical contacts to molecular monolayers [J].

Cui, XD ;

Zarate, X ;

Tomfohr, J ;

Sankey, OF ;

Primak, A ;

Moore, AL ;

Moore, TA ;

Gust, D ;

Harris, G ;

Lindsay, SM .

NANOTECHNOLOGY, 2002, 13 (01) :5-14

[5] Changes in the electronic properties of a molecule when it is wired into a circuit [J].

Cui, XD ;

Primak, A ;

Zarate, X ;

Tomfohr, J ;

Sankey, OF ;

Moore, AL ;

Moore, TA ;

Gust, D ;

Nagahara, LA ;

Lindsay, SM .

JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (34) :8609-8614

[6] Reproducible measurement of single-molecule conductivity [J].

Cui, XD ;

Primak, A ;

Zarate, X ;

Tomfohr, J ;

Sankey, OF ;

Moore, AL ;

Moore, TA ;

Gust, D ;

Harris, G ;

Lindsay, SM .

SCIENCE, 2001, 294 (5542) :571-574

[7] Unified description of molecular conduction: From molecules to metallic wires [J].

Damle, PS ;

Ghosh, AW ;

Datta, S .

PHYSICAL REVIEW B, 2001, 64 (20)

[8] 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

[9] Models of electron transport through organic molecular monolayers self-assembled on nanoscale metallic contacts [J].

Emberly, EG ;

Kirczenow, G .

PHYSICAL REVIEW B, 2001, 64 (23)

[10] Conductance of molecular wires and transport calculations based on density-functional theory [J].

Evers, F ;

Weigend, F ;

Koentopp, M .

PHYSICAL REVIEW B, 2004, 69 (23) :235411-1

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