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

共 26 条

[11] Thermal gating of the single molecule conductance of alkanedithiols [J].

Haiss, W ;

van Zalinge, H ;

Bethell, D ;

Ulstrup, J ;

Schiffrin, DJ ;

Nichols, RJ .

FARADAY DISCUSSIONS, 2006, 131 :253-264

[12] Precision control of single-molecule electrical junctions [J].

Haiss, Wolfgang ;

Wang, Changsheng ;

Grace, Iain ;

Batsanov, Andrei S. ;

Schiffrin, David J. ;

Higgins, Simon J. ;

Bryce, Martin R. ;

Lambert, Colin J. ;

Nichols, Richard J. .

NATURE MATERIALS, 2006, 5 (12) :995-1002

[13] Study of electron-phonon interactions in a single molecule covalently connected to two electrodes [J].

Hihath, Joshua ;

Arroyo, Carlos R. ;

Rubio-Bollinger, Gabino ;

Tao, Nongjian ;

Agrait, Nicolas .

NANO LETTERS, 2008, 8 (06) :1673-1678

[14] Electron transport through single alkane molecules with different contact geometries on gold [J].

Lee, Myeong H. ;

Speyer, Gil ;

Sankey, Otto F. .

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2006, 243 (09) :2021-2029

[15] Charge transport in single Au | alkanedithiol | Au junctions:: Coordination geometries and conformational degrees of freedom [J].

Li, Chen ;

Pobelov, Ilya ;

Wandlowski, Thomas ;

Bagrets, Alexei ;

Arnold, Andreas ;

Evers, Ferdinand .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (01) :318-326

[16] Conductance of single alkanedithiols: Conduction mechanism and effect of molecule-electrode contacts [J].

Li, XL ;

He, J ;

Hihath, J ;

Xu, BQ ;

Lindsay, SM ;

Tao, NJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (06) :2135-2141

[17] Inelastic electron tunneling spectroscopy of alkane monolayers with dissimilar attachment chemistry to gold [J].

Long, David P. ;

Troisi, Alessandro .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (49) :15303-15310

[18] Effect of the atomic configuration of gold electrodes on the electrical conduction of alkanedithiol molecules -: art. no. 045403 [J].

Müller, KH .

PHYSICAL REVIEW B, 2006, 73 (04)

[19] Accurate determination of multiple sets of single molecular conductance of Au/1,6-hexanedithiol/Au break junctions by ultra-high vacuum-scanning tunneling microscope and analyses of individual current-separation curves [J].

Nishikawa, Ayano ;

Tobita, Junichi ;

Kato, Yasuyuki ;

Fujii, Shintaro ;

Suzuki, Masaaki ;

Fujihira, Masamichi .

NANOTECHNOLOGY, 2007, 18 (42)

[20] Inelastic electron tunneling spectroscopy of an alkanethiol self-assembled monolayer using scanning tunneling microscopy [J].

Okabayashi, Norio ;

Konda, Youhei ;

Komeda, Tadahiro .

PHYSICAL REVIEW LETTERS, 2008, 100 (21)

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