Influence of Conformation on Conductance of Biphenyl-Dithiol Single-Molecule Contacts

被引：279

作者：

Mishchenko, Artem ^{[3
]}

Vonlanthen, David ^{[4
]}

Meded, Velimir ^{[5
]}

Buerkle, Marius ^{[1
]}

Li, Chen ^{[3
]}

Pobelov, Ilya V. ^{[3
]}

Bagrets, Alexei ^{[5
]}

Viljas, Janne K. ^{[1
]}

Pauly, Fabian ^{[1
]}

Evers, Ferdinand ^{[2
,5
]}

Mayor, Marcel ^{[4
,5
]}

Wandlowski, Thomas ^{[3
]}

机构：

[1] Univ Karlsruhe, Inst Theoret Festkorperphys, D-76128 Karlsruhe, Germany

[2] Univ Karlsruhe, Inst Theorie Kondensierten Mat, D-76128 Karlsruhe, Germany

[3] Univ Bern, Dept Chem & Biochem, CH-3012 Bern, Switzerland

[4] Univ Basel, Dept Chem, CH-4003 Basel, Switzerland

[5] Karlsruhe Inst Technol, Inst Nanotechnol, D-76021 Karlsruhe, Germany

来源：

NANO LETTERS | 2010年 / 10卷 / 01期

关键词：

SELF-ASSEMBLED MONOLAYERS; AUXILIARY BASIS-SETS; ELECTRON-TRANSPORT; JUNCTION CONDUCTANCE; COULOMB-BLOCKADE; ANGLE DEPENDENCE; APPROXIMATION; DERIVATIVES; RESISTANCE; CIRCUITS;

D O I：

10.1021/nl903084b

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The conductance of a family of biphenyl-dithiol derivatives with conformationally fixed torsion angle was measured using the scanning tunneling microscopy (STM)-break-junction method. We found that it depends on the torsion angle phi between two phenyl rings: twisting the biphenyl system from flat (phi = 0 degrees) to perpendicular (phi = 90 degrees) decreased the conductance by a factor of 30, Detailed calculations Of transport based on density functional theory and a two level model (TLM) support the experimentally obtained cos(2) phi correlation between the junction conductance G and the torsion angle phi. The TLM describes the pair of hybridizing highest occupied molecular orbital (HOMO) states on the phenyl rings and illustrates that the pi-pi coupling dominates the transport under "off-resonance" conditions where the HOMO levels are well separated from the Femi energy.

引用

页码：156 / 163

页数：8

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