Electronic structure and conductance of large molecules and DNA

被引：5

作者：

Davies, OR ^{[1
]}

Inglesfield, JE ^{[1
]}

机构：

[1] Cardiff Univ, Dept Phys & Astron, Cardiff CF24 3YB, S Glam, Wales

来源：

PROGRESS IN SURFACE SCIENCE | 2003年 / 74卷 / 1-8期

关键词：

conductance; DNA; embedding; tight-binding;

D O I：

10.1016/j.progsurf.2003.08.012

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 new technique based on embedding in a local orbital formalism, the electronic structure and electron transmission properties of long biological molecules are calculated, in particular DNA. The electronic structure is found by adding one structural unit at a time to the molecule, and calculating an embedding potential for adding the next structural unit. At present, an extended Huckel scheme is used for the Hamiltonian. The transmission is also calculated within the embedding scheme, taking the molecule-metal contacts into account. The results for transmission depend greatly on the orbitals to which contact is made, and also on energy. The implications of these calculations for conductance are discussed. (C) 2003 Elsevier Ltd. All rights reserved.

引用

页码：161 / 176

页数：16

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