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题名: Quantitative prediction of charge mobilities of pi-stacked systems by first-principles simulation
作者: Deng, Wei-Qiao1;  Sun, Lei1;  Huang, Jin-Dou1;  Chai, Shuo1;  Wen, Shu-Hao1;  Han, Ke-Li1
刊名: NATURE PROTOCOLS
发表日期: 2015-04-01
DOI: 10.1038/nprot.2015.038
卷: 10, 期:4, 页:632-642
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine
类目[WOS]: Biochemical Research Methods
研究领域[WOS]: Biochemistry & Molecular Biology
英文摘要: This protocol is intended to provide chemists and physicists with a tool for predicting the charge carrier mobilities of pi-stacked systems such as organic semiconductors and the DNA double helix. An experimentally determined crystal structure is required as a starting point. The simulation involves the following operations: (i) searching the crystal structure; (ii) selecting molecular monomers and dimers from the crystal structure; (iii) using density function theory (DFT) calculations to determine electronic coupling for dimers; (iv) using DFT calculations to determine self-reorganization energy of monomers; and (v) using a numerical calculation to determine the charge carrier mobility. For a single crystal structure consisting of medium-sized molecules, this protocol can be completed in similar to 4 h. We have selected two case studies (a rubrene crystal and a DNA segment) as examples of how this procedure can be used.
关键词[WOS]: EXCESS ELECTRON-TRANSFER ;  FIELD-EFFECT MOBILITY ;  ORGANIC SEMICONDUCTORS ;  SINGLE-CRYSTAL ;  DNA HAIRPINS ;  TRANSPORT PARAMETERS ;  CARRIER MOBILITY ;  HOLE MOBILITIES ;  SPIN-RESONANCE ;  MECHANISM
语种: 英语
WOS记录号: WOS:000351932400009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146131
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.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian Natl Lab Clean Energy, State Key Lab Mol React Dynam, Dalian, Peoples R China

Recommended Citation:
Deng, Wei-Qiao,Sun, Lei,Huang, Jin-Dou,et al. Quantitative prediction of charge mobilities of pi-stacked systems by first-principles simulation[J]. NATURE PROTOCOLS,2015,10(4):632-642.
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