双螺旋DNA和RNA中的载流子迁移率：基于马库斯-赫什理论的量子化学研究

Carrier mobility in double-helix DNA and RNA: A quantum chemistry study with Marcus-Hush theory.

作者信息

Wu Tao, Sun Lei, Shi Qi, Deng Kaiming, Deng Weiqiao, Lu Ruifeng

机构信息

Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, People's Republic of China.

State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.

出版信息

J Chem Phys. 2016 Dec 21;145(23):235101. doi: 10.1063/1.4971431.

DOI:10.1063/1.4971431

PMID:27984860

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 cm V s which 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.

摘要

利用量子化学计算结合马库斯-赫什理论计算了六种DNA和RNA的电荷迁移率。基于该模拟模型，与实验结果相比，我们得到了相当合理的结果，且所获得的电荷迁移率强烈依赖于分子重组和电子耦合。此外，我们发现，无论是在DNA还是RNA中，空穴迁移率都大于电子迁移率，并且2L8I的空穴迁移率可达1.09×10 cm² V⁻¹ s⁻¹，可应用于分子导线。研究结果还表明，我们的理论模型有望成为筛选基于DNA和RNA的分子电子器件的候选模型。