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Quantitative prediction of charge mobilities of pi-stacked systems by first-principles simulation
Deng, Wei-Qiao; Sun, Lei; Huang, Jin-Dou; Chai, Shuo; Wen, Shu-Hao; Han, Ke-Li
刊名NATURE PROTOCOLS
2015-04-01
DOI10.1038/nprot.2015.038
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
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
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.
语种英语
WOS记录号WOS:000351932400009
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146131
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, Dalian Natl Lab Clean Energy, State Key Lab Mol React Dynam, Dalian, Peoples R China
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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.
APA Deng, Wei-Qiao,Sun, Lei,Huang, Jin-Dou,Chai, Shuo,Wen, Shu-Hao,&Han, Ke-Li.(2015).Quantitative prediction of charge mobilities of pi-stacked systems by first-principles simulation.NATURE PROTOCOLS,10(4),632-642.
MLA Deng, Wei-Qiao,et al."Quantitative prediction of charge mobilities of pi-stacked systems by first-principles simulation".NATURE PROTOCOLS 10.4(2015):632-642.
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