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Title:Ab initio study of electron transport in dry poly(G)-poly(C) A-DNA strands
Authors:C.D. Pemmaraju, I. Rungger, X. Chen, A.R. Rocha, and S. Sanvito, 2010
Abstract: The bias-dependent transport properties of short poly(G)-poly(C) A-DNA strands attached to Au electrodes are investigated with first-principles electronic-transport methods. By using the nonequilibrium Green’s function approach combined with self-interaction-corrected density-functional theory, we calculate the fully self-consistent coherent I-V curve of various double-strand polymeric DNA fragments. We show that electronic wave-function localization, induced either by the native electrical dipole and/or by the electrostatic disorder originating from the first few water solvation layers, drastically suppresses the magnitude of the elastic conductance of A-DNA oligonucleotides. We then argue that electron transport through DNA is the result of sequence-specific short-range tunneling across a few bases combined with general diffusive/inelastic processes.
ICHEC Project:Development of a large scale ab initio electron transport simulation program
Publication:Phys. Rev. B 82, 125426 [14 pages]
URL: http://link.aps.org/doi/10.1103/PhysRevB.82.125426
Status: Published

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