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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 101, 2003 - Issue 11
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Original Articles

Electrons in dry DNA from density functional calculations

EMILIO ARTACHO Department of Earth Sciences, Downing Street, University of Cambridge, Cambridge, CB2 3EQ, UK
,
MAIDER MACHADO Depto. de Física de Materiales, Universidad del País Vasco, 20080, Donostia, Spain
,
DANIEL SÁNCHEZ-PORTAL Centro Mixto CSIC-UPV/EHU and Donostia Intl. Physics Center, Po. Manuel de Lardizabal 4, 20018, Donostia, Spain
,
PABLO ORDEJÓN Institut de Ciència de Materials de Barcelona, 08193, Bellaterra, Barcelona, Spain
&
JOSÉ M. SOLER Departamento de Física de la Materia Condensada, C-III, Universidad Autónoma, 28049, Madrid, Spain
Pages 1587-1594 | Received 24 Sep 2002, Accepted 29 Oct 2002, Published online: 18 Nov 2009
 
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Abstract

The electronic structure of an infinite polyguanine-polycytosine DNA molecule in its dry A-helix structure is studied by means of density functional calculations. An extensive study of 30 nucleic base pairs is performed to validate the method. The electronic energy bands of DNA close to the Fermi level are then analysed in order to clarify the electron transport properties in this particularly simple DNA realization, probably the best suited candidate for conduction. The energy scale found for the relevant band widths, as compared with the energy fluctuations of vibrational or genetic-sequence origin, makes highly implausible the coherent transport of electrons in this system. The possibility of diffusive transport with subnanometre mean free paths is, however, still open. Information for model Hamiltonians for conduction is provided.

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