Embedding Method for Conductance of DNA

Inglesfield, John Ewan and Davies, O. R. CARDIFF 2004. Embedding Method for Conductance of DNA. Physical Review B 69 (19) , 195110. 10.1103/PhysRevB.69.195110

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Abstract

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 Hückel 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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Physics and Astronomy Neuroscience and Mental Health Research Institute (NMHRI)
Subjects:	Q Science > QC Physics
Publisher:	American Physical Society
ISSN:	1098-0121
Last Modified:	19 May 2023 16:20
URI:	https://orca.cardiff.ac.uk/id/eprint/1659

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