Inter-base Electronic Coupling for transport through DNA

Abstract

We develop a new approach to derive single state tight binding (SSTB) model for electron transport in the vicinity of valence-conduction bands of poly(G)-poly(C) and poly(A)-poly(T) DNA. The SSTB parameters are derived from {\it first principles} and are used to model charge transport through finite length DNA. We investigate the rigor of reducing the full DNA Hamiltonian to SSTB model to represent charge transport in the vicinity of valence-conduction band. While the transmission coefficient spectrum is preserved, its position shifts in energy. Thymine is poorly represented and its peak height is substantially reduced. This is attributed to the abstraction of the HOMO-LUMO coupling to other eigen-states in the nearest neighbor DNA bases, and can be corrected within $2^{nd}$ order time independent perturbation theory. Inter-strand charge transport has also been analyzed and it is found that hopping to the nearest neighbor in the complementary strand is the most important process except in the valence band of poly(G)-poly(C), where hopping to the second nearest neighbor between $3'-$ends is the most dominant process. As a result, transport between $3'-$ends and $5'-$ends in the vicinity of valence band of poly{G}-poly{C} is asymmetric.