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Carrier mobility in double-helix DNA and RNA: A quantum chemistry study with Marcus-Hush theory
Wu, Tao1; Sun, Lei2; Shi, Qi1; Deng, Kaiming1; Deng, Weiqiao2; Lu, Ruifeng1,2
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2016-12-21
DOI10.1063/1.4971431
Volume145Issue:23
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordEXCESS ELECTRON-TRANSFER ; ORGANIC SEMICONDUCTORS ; CHARGE-TRANSPORT ; HOLE TRANSFER ; TRANSFER DYNAMICS ; SIMULATION ; MOLECULES ; GUANINE ; SYSTEMS
AbstractCharge 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.
Language英语
WOS IDWOS:000391688900049
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/151858
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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).
APA Wu, Tao,Sun, Lei,Shi, Qi,Deng, Kaiming,Deng, Weiqiao,&Lu, Ruifeng.(2016).Carrier mobility in double-helix DNA and RNA: A quantum chemistry study with Marcus-Hush theory.JOURNAL OF CHEMICAL PHYSICS,145(23).
MLA Wu, Tao,et al."Carrier mobility in double-helix DNA and RNA: A quantum chemistry study with Marcus-Hush theory".JOURNAL OF CHEMICAL PHYSICS 145.23(2016).
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