Crystal structure prediction of a new BEDT-TTF charge transfer salt
文献类型：期刊论文
| 作者 | Guo, SL; Hou, TJ; Xu, XJ; Zhang, B; Zhu, DB |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2002-04-01 |
| 卷号 | 18期号:4页码:289-291 |
| 关键词 | Bedt-ttf Charge Transfer Salt Molecular Mechanics Density Functional Theory |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/PKU.WHXB20020401 |
| 英文摘要 | The 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000175148800001 |
| 出版者 | PEKING UNIV PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/78415]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Xu, XJ |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：化学研究所
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