Identification of the Most Stable Sc2C80 Isomers: Structure, Electronic Property, and Molecular Spectra Investigations
文献类型：期刊论文
| 作者 | Wu Jingyi1; Wang Taishan1; Shu Chunying1; Lu Xin2,3; Wang Chunru1 |
| 刊名 | CHINESE JOURNAL OF CHEMISTRY
 |
| 出版日期 | 2012-04-01 |
| 卷号 | 30期号:4页码:765-770 |
| 关键词 | Metallofullerenes Density Functional Theory Relative Energy Homo-lumo Gap |
| ISSN号 | 1001-604X |
| DOI | 10.1002/cjoc.201100336 |
| 英文摘要 | A systematic density functional theory investigation has been carried out to explore the possible structures of Sc2C80 at the BMK/6-31G(d) level. The results clearly show that Sc2@C80-Ih, Sc2@C80-D5h, and Sc2C2@C78-C2v can be identified as three isomers of Sc2C80 metallofullerene with the lowest energy. Frontier molecular orbital analysis indicates that the two Sc2@C80 isomers have a charge state as (Sc3+)2@C806-and the Sc2C2@C78 has a charge state of (Sc3+)2C22-@C784-. Moreover, the metal-cage covalent interactions have been studied to reveal the dynamics of endohedral moiety. The vertical electron affinity, vertical ionization potential, infrared spectra and 13C nuclear magnetic resonance spectra have been also computed to further disclose the molecular structures and properties. |
| 语种 | 英语 |
| WOS记录号 | WOS:000302707200003 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/47777]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Wang Taishan |
| 作者单位 | 1.Chinese Acad Sci, Key Lab Mol Nanostruct & Nanotechnol, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100190, Peoples R China 2.Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Coll Chem & Chem Engn, Xiamen 361005, Fujian, Peoples R China 3.Xiamen Univ, Fujian Prov Key Lab Theoret & Computat Chem, Coll Chem & Chem Engn, Xiamen 361005, Fujian, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu Jingyi,Wang Taishan,Shu Chunying,et al. Identification of the Most Stable Sc2C80 Isomers: Structure, Electronic Property, and Molecular Spectra Investigations[J]. CHINESE JOURNAL OF CHEMISTRY,2012,30(4):765-770. |
| APA | Wu Jingyi,Wang Taishan,Shu Chunying,Lu Xin,&Wang Chunru.(2012).Identification of the Most Stable Sc2C80 Isomers: Structure, Electronic Property, and Molecular Spectra Investigations.CHINESE JOURNAL OF CHEMISTRY,30(4),765-770. |
| MLA | Wu Jingyi,et al."Identification of the Most Stable Sc2C80 Isomers: Structure, Electronic Property, and Molecular Spectra Investigations".CHINESE JOURNAL OF CHEMISTRY 30.4(2012):765-770. |
入库方式： OAI收割
来源：化学研究所
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