A Reversible Molecular Switch Based on the Biphenyl Structure

被引：14

作者：

Michoff, Martin E. Zoloff ^{[1
]}

Castillo, M. Ezequiel ^{[1
]}

Leiva, Ezequiel P. M. ^{[1
]}

机构：

[1] Univ Nacl Cordoba, Fac Ciencias Quim, Dept Matemat & Fis, INFIQC, RA-5000 Cordoba, Argentina

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2013年 / 117卷 / 48期

关键词：

SELF-ASSEMBLED MONOLAYERS; DENSITY-FUNCTIONAL THEORY; EFFICIENT PSEUDOPOTENTIALS; AU(111) SURFACE; SINGLE; CONDUCTANCE; GOLD; ADSORPTION; DEPENDENCE; TRANSPORT;

D O I：

10.1021/jp4046963

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：

DFT calculations were performed on a biphenyl-based molecule bonded to gold nanoleads in order to evaluate its potential as a reversible molecular switch. The torsion angle (phi) between the aromatic rings may be controlled by means of reducing a disulfide functionality that bridges the two rings, giving rise to a "closed" species (disulfide bridge oxidized, phi similar to 28 degrees) and an "opened" species (disulfide bridge reduced, phi similar to 65 degrees). The mechanical properties of the nanojunction formed by this molecular species sandwiched between gold cluster pyramids mimicking metallic electrodes were determined. The thermodynamics of the reduction reaction was studied on the disulfide bridge as well as on the potentially competing anchoring sulfur atoms. A highly favorable product ratio toward the disulfide bridge reduction was found. Conductance values were calculated by means of non-equilibrium Green functions techniques. Interestingly, a significant difference between the closed (high conductance) and opened (low conductance) species was found.

引用

页码：25724 / 25732

页数：9

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