Quantitative prediction of charge mobilities of pi-stacked systems by first-principles simulation

	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
卷号	10 期号:4 页码:632-642
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000351932400009
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146131]
专题	大连化学物理研究所_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
推荐引用方式 GB/T 7714	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.