Theoretical Study on Experimentally Detected Sc2S@C-84
文献类型：期刊论文
| 作者 | Zhao, Chong1; Lei, Dan1; Gan, Li-Hua1; Zhang, Zhu-Xia2; Wang, Chun-Ru2 |
| 刊名 | CHEMPHYSCHEM
 |
| 出版日期 | 2014-09-15 |
| 卷号 | 15期号:13页码:2780-2784 |
| 关键词 | Density Functional Calculations Fullerenes Molecular Orbitals Quantum Chemistry Scandium |
| ISSN号 | 1439-4235 |
| DOI | 10.1002/cphc.201402225 |
| 英文摘要 | Sc2S@C-84 has recently been detected but not structurally characterized.([1]) Density functional theory calculations on C-84 and Sc2S@C-84 show that the favored isomer of Sc2S@C-84 shares the same parent cage as Sc2C2@C-84, whereas Sc2S@C-84:51383, which violates the isolated-pentagon rule, is the second lowest energy isomer with the widest HOMO-LUMO gap and shows high kinetic stability. The analysis shows that Sc2S@C-84:51575 is favored when the temperature exceeds 2 800 K and it can transform into the most favorable isomer Sc2S@C-84:51591. Molecular orbital analysis indicates that both Sc2S and Sc2C2 formally transfer four electrons to the cage, and quantum theory of atoms in molecules analysis demonstrates that there is a covalent interaction between Sc2S and C-84:51591. The IR spectra of Sc2S@C-84 are provided to aid future structural identification. |
| 语种 | 英语 |
| WOS记录号 | WOS:000341565600020 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/51729]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Gan, Li-Hua |
| 作者单位 | 1.Southwest Univ, Sch Chem & Chem Engn, Chongqing 400715, Peoples R China 2.Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Chong,Lei, Dan,Gan, Li-Hua,et al. Theoretical Study on Experimentally Detected Sc2S@C-84[J]. CHEMPHYSCHEM,2014,15(13):2780-2784. |
| APA | Zhao, Chong,Lei, Dan,Gan, Li-Hua,Zhang, Zhu-Xia,&Wang, Chun-Ru.(2014).Theoretical Study on Experimentally Detected Sc2S@C-84.CHEMPHYSCHEM,15(13),2780-2784. |
| MLA | Zhao, Chong,et al."Theoretical Study on Experimentally Detected Sc2S@C-84".CHEMPHYSCHEM 15.13(2014):2780-2784. |
入库方式： OAI收割
来源：化学研究所
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