Quantum dynamical approach to electron transfers in DNA-molecular nanowires

Abstract

We numerically investigate electron transfers in nanowires which consist of deoxyribonucleic acid (DNA) molecules (up to five base pairs for double-strands and seven bases for single-strands) by quantum dynamical calculations. DNA molecules are applied to organic nanodevices and the performance depends on electronic transfer properties. Combining quantum chemical molecular-orbital calculations and stochastic mechanics, we provide an analyzing method of quantum dynamical electron motions. From one-electron wavefunctions or molecular orbitals, we calculate some dynamical properties, such as mean-square displacement and self-diffusion coefficients relating with electron mobility. Our calculation suggests that the electron transfers through the double-strands of GC base pairs while the electrons are localized in the double-strands of AT base pairs nor the single-strands of G bases. © 2007 IOP Publishing Ltd.