Molecular binding at gold transport interfaces. III. Field dependence of electronic properties

被引:24
作者
Basch, H
Ratner, MA
机构
[1] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA
[2] Northwestern Univ, Ctr Nanofabricat & Mol Self Assembly, Evanston, IL 60208 USA
[3] Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel
关键词
D O I
10.1063/1.1650293
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
The behavior of the electronic structure in a metal/molecular/metal junction as a function of the applied electric field is studied using density functional methods. Although the calculations reported here do not include the electrode bulk, or intermolecular interactions, and do not permit actual transport to occur, nevertheless they illuminate the charging, energy shift, polarization and orbital occupation changes in the molecular junction upon the application of a static electric field. Specifically, external electric fields generally induce polarization localization on the two cluster ends. The HOMO/LUMO gap usually decreases and, for large enough fields, energy levels can cross, which presages a change of electronic state and, if found in molecular electronic circuits, a change in transmission. The calculations also show changes in the geometry both of the molecule and the molecule/cluster interface upon application of the electric field. These effects should be anticipated in whole circuit studies. (C) 2004 American Institute of Physics.
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页码:5761 / 5770
页数:10
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