title: Carrier mobility in double-helix DNA and RNA: A quantum chemistry study with Marcus-Hush theory.
abstract: Charge mobilities of six DNAs and RNAs have been computed using quantum chemistry calculation combined with the Marcus-Hush theory. Based on this simulation model, we obtained quite reasonable results when compared with the experiment, and the obtained charge mobility strongly depends on the molecular reorganization and electronic coupling. Besides, we find that hole mobilities are larger than electron mobilities no matter in DNAs or in RNAs, and the hole mobility of 2L8I can reach 1.09 × 10-1cm2V-1s-1which can be applied in the molecular wire. The findings also show that our theoretical model can be regarded as a promising candidate for screening DNA- and RNA-based molecular electronic devices.
authors.affiliation: Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, People's Republic of China.
authors.forename: Tao
authors.initials: T
authors.lastname: Wu
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.
authors.forename: Lei
authors.initials: L
authors.lastname: Sun
authors.affiliation: Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, People's Republic of China.
authors.forename: Qi
authors.initials: Q
authors.lastname: Shi
authors.affiliation: Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, People's Republic of China.
authors.forename: Kaiming
authors.initials: K
authors.lastname: Deng
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.
authors.forename: Weiqiao
authors.initials: W
authors.lastname: Deng
authors.affiliation: Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, People's Republic of China.
authors.forename: Ruifeng
authors.initials: R
authors.lastname: Lu
mesh_terms: D003198:Computer Simulation; D004247:DNA / Q000737:chemistry*; D004583:Electrons; D008962:Models, Theoretical; D011789:Quantum Theory; D012313:RNA / Q000737:chemistry*
chemical_list: D012313:RNA; D004247:DNA