1. Quantum Dynamical Approach to Electron Transfers in DNA-Molecular Nanowires
- Author
-
S Sakamoto, Y Ohmachi, and M Tomiya
- Subjects
Quantitative Biology::Biomolecules ,History ,Electron mobility ,Electron density ,Chemistry ,Nanowire ,Electron ,Molecular physics ,Computer Science Applications ,Education ,Molecule ,Molecular orbital ,Atomic physics ,Wave function ,Quantum - 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.
- Published
- 2007