DICP OpenIR
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
Source PublicationNATURE PROTOCOLS
2015-04-01
DOI10.1038/nprot.2015.038
Volume10Issue:4Pages:632-642
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Life Sciences & Biomedicine
WOS SubjectBiochemical Research Methods
WOS Research AreaBiochemistry & Molecular Biology
WOS KeywordEXCESS ELECTRON-TRANSFER ; FIELD-EFFECT MOBILITY ; ORGANIC SEMICONDUCTORS ; SINGLE-CRYSTAL ; DNA HAIRPINS ; TRANSPORT PARAMETERS ; CARRIER MOBILITY ; HOLE MOBILITIES ; SPIN-RESONANCE ; MECHANISM
AbstractThis 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.
Language英语
WOS IDWOS:000351932400009
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146131
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, Dalian Natl Lab Clean Energy, State Key Lab Mol React Dynam, Dalian, Peoples R China
Recommended Citation
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.
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