Conductance of Alkanedithiol Single-Molecule Junctions: A Molecular Dynamics Study

被引：154

作者：

Paulsson, Magnus ^{[1
]}

Krag, Casper ^{[2
]}

Frederiksen, Thomas ^{[3
,4
]}

Brandbyge, Mads ^{[2
]}

机构：

[1] Univ Kalmar, Sch Pure & Appl Nat Sci, S-39182 Kalmar, Sweden

[2] Tech Univ Denmark, NanoDTU, DTU Nanotech, DK-2800 Lyngby, Denmark

[3] DIPC, Donostia San Sebastian 20018, Spain

[4] CIC NanoGUNE Consolider, Donostia San Sebastian 20009, Spain

来源：

NANO LETTERS | 2009年 / 9卷 / 01期

关键词：

ELECTRON-TUNNELING SPECTROSCOPY; TRANSPORT JUNCTIONS; CHARGE-TRANSPORT; GEOMETRIES; GOLD;

D O I：

10.1021/nl802643h

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We study formation and conductance of alkanedithiol junctions using density functional based molecular dynamics. The formation involves straightening of the molecule, migration of thiol end-groups, and pulling out Au atoms. Plateaus are found in the low-bias conductance traces which decrease by 1 order of magnitude when gauche defects are present. We further show that the inelastic electron tunneling spectra depend on the junction geometry. In particular, our simulations suggest ways to identify gauche defects.

引用

页码：117 / 121

页数：5

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