Inelastic transport through molecules: Comparing first-principles calculations to experiments

被引：127

作者：

Paulsson, M ^{[1
]}

Frederiksen, T ^{[1
]}

Brandbyge, M ^{[1
]}

机构：

[1] Tech Univ Denmark, MIC, Dept Micro & Nanotechnol, NanoDTU, DK-2800 Lyngby, Denmark

来源：

NANO LETTERS | 2006年 / 6卷 / 02期

关键词：

D O I：

10.1021/nl052224r

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We present calculations of the elastic and inelastic conductance through three different hydrocarbon molecules connected to gold electrodes. Our method is based on a combination of the nonequilibrium Green's function method with density functional theory. Vibrational effects in these molecular junctions were previously investigated experimentally by Kushmerick et al. (Nano Leff. 2004, 4, 639). Our results are in good agreement with the measurements and provide insights into (i) which vibrational modes are responsible for inelastic scattering, (ii) the width of the inelastic electron tunneling signals, and (iii) the mechanisms of heating and cooling of the vibrational modes induced by the coupling to the charge carriers.

引用

页码：258 / 262

页数：5

共 22 条

[1] Theory of inelastic electric current through single molecules (vol 93, pg 246102, 2004) [J].

Asai, Y .

PHYSICAL REVIEW LETTERS, 2005, 94 (09)

[2] Theory of inelastic electric current through single molecules [J].

Asai, Y .

PHYSICAL REVIEW LETTERS, 2004, 93 (24)

[3] 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

[4] Comment on "First-principles calculation of transport properties of a molecular device" [J].

Emberly, EG ;

Kirczenow, G .

PHYSICAL REVIEW LETTERS, 2001, 87 (26) :269701-1

[5] 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

[6] Inelastic scattering and local heating in atomic gold wires [J].

Frederiksen, T ;

Brandbyge, M ;

Lorente, N ;

Jauho, AP .

PHYSICAL REVIEW LETTERS, 2004, 93 (25) :256601-1

[7]

FREDERIKSEN T, UNPUB, P16402

[8]

GALPERIN M, 2004, NANO LETT, V4, P1605

[9] INELASTIC ELECTRON-TUNNELING [J].

HANSMA, PK .

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 1977, 30 (02) :145-206

[10] Vibronic contributions to charge transport across molecular junctions [J].

Kushmerick, JG ;

Lazorcik, J ;

Patterson, CH ;

Shashidhar, R ;

Seferos, DS ;

Bazan, GC .

NANO LETTERS, 2004, 4 (04) :639-642

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