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题名: Carrier mobility in double-helix DNA and RNA: A quantum chemistry study with Marcus-Hush theory
作者: Wu, Tao1;  Sun, Lei2;  Shi, Qi1;  Deng, Kaiming1;  Deng, Weiqiao2;  Lu, Ruifeng1, 2
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2016-12-21
DOI: 10.1063/1.4971431
卷: 145, 期:23
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: 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 x 10(-1) cm(2) V-1 s(-1) 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. Published by AIP Publishing.
关键词[WOS]: EXCESS ELECTRON-TRANSFER ;  ORGANIC SEMICONDUCTORS ;  CHARGE-TRANSPORT ;  HOLE TRANSFER ;  TRANSFER DYNAMICS ;  SIMULATION ;  MOLECULES ;  GUANINE ;  SYSTEMS
语种: 英语
WOS记录号: WOS:000391688900049
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/151858
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China
2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Wu, Tao,Sun, Lei,Shi, Qi,et al. Carrier mobility in double-helix DNA and RNA: A quantum chemistry study with Marcus-Hush theory[J]. JOURNAL OF CHEMICAL PHYSICS,2016,145(23).
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