Mechanical Effects on the Electronic Properties of a Biphenyl-Based Molecular Switch

被引:5
|
作者
Zoloff Michoff, Martin E. [1 ,2 ]
Ezequiel Castillo, M. [1 ,2 ]
Leiva, Ezequiel P. M. [1 ,2 ]
机构
[1] Univ Nacl Cordoba, INFIQC, CONICET, Fac Ciencias Quim, RA-5000 Cordoba, Argentina
[2] Univ Nacl Cordoba, Dept Matemat & Fis, Fac Ciencias Quim, RA-5000 Cordoba, Argentina
来源
JOURNAL OF PHYSICAL CHEMISTRY C | 2015年 / 119卷 / 09期
关键词
SELF-ASSEMBLED MONOLAYERS; EFFICIENT PSEUDOPOTENTIALS; CHARGE-TRANSPORT; CONDUCTANCE; JUNCTIONS; GOLD; BREAK; CONFORMATION; INTERFACES; STABILITY;
D O I
10.1021/jp510697a
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
Using a combination of density functional theory and nonequilibrium Greens function calculations, the effect of mechanically stretching a biphenyl-based molecular switch bonded to Au electrodes was studied. Thermodynamic and transport properties of the high- and low-conductance species were analyzed. A disulfide functionality bridging the aromatic rings was used to switch between the high- and low-conductance species. The potential of such a system as a molecular device has already been confirmed ( J. Phys. Chem. C 2013, 117, 25724). Mechanically stretching the molecular junction has major effects on both the thermodynamics of the switching reaction and the conductance ratio between the high- and low-conductance species involved in the molecular switch. It is also shown that the conductance of each individual species can be modulated by means of an external mechanical force, thus providing a dual switching mechanism for the proposed system.
引用
收藏
页码:5090 / 5097
页数:8
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