ICCAS OpenIR
Crystal structure prediction of a new BEDT-TTF charge transfer salt
Guo, SL; Hou, TJ; Xu, XJ; Zhang, B; Zhu, DB
2002-04-01
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume18Issue:4Pages:289-291
AbstractThe crystal structure of a new charge transfer salt, (ET)(2)FeCl4 has been predicted by molecular mechanics. Unit crystal electron energies of charge transfer salts of (ET) 2FeCl4 family are calculated using density functional theory (DFT). Rationality of the crystal structure is explained by comparing with other two similar charge transfer salts in crystal structure and electron energy.
KeywordBedt-ttf Charge Transfer Salt Molecular Mechanics Density Functional Theory
DOI10.3866/PKU.WHXB20020401
Indexed BySCI
Language英语
WOS IDWOS:000175148800001
PublisherPEKING UNIV PRESS
Citation statistics
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/78416
Collection中国科学院化学研究所
Corresponding AuthorXu, XJ
Affiliation1.Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
2.Chinese Acad Sci, Inst Chem, Organ Solids Lab, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Guo, SL,Hou, TJ,Xu, XJ,et al. Crystal structure prediction of a new BEDT-TTF charge transfer salt[J]. ACTA PHYSICO-CHIMICA SINICA,2002,18(4):289-291.
APA Guo, SL,Hou, TJ,Xu, XJ,Zhang, B,&Zhu, DB.(2002).Crystal structure prediction of a new BEDT-TTF charge transfer salt.ACTA PHYSICO-CHIMICA SINICA,18(4),289-291.
MLA Guo, SL,et al."Crystal structure prediction of a new BEDT-TTF charge transfer salt".ACTA PHYSICO-CHIMICA SINICA 18.4(2002):289-291.
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