Embedding method for conductance of DNA

被引:21
作者
Davies, OR [1 ]
Inglesfield, JE [1 ]
机构
[1] Cardiff Univ, Sch Phys & Astron, Cardiff CF24 3YB, S Glam, Wales
关键词
D O I
10.1103/PhysRevB.69.195110
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Using a technique based on embedding in a local-orbital formalism, the electronic structure and electron transmission properties of long biological molecules may be calculated. 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 to evaluate the matrix elements. The transmission is also calculated within the embedding scheme, taking the molecule-metal contacts into account. Results for the density of states and transmission are presented for several structures of DNA. The transmission is highly energy dependent, and is also greatly influenced by the orbitals to which contact is made. The implications of these calculations for conductance are discussed.
引用
收藏
页码:195110 / 1
页数:13
相关论文
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