A Density Functional Theory Investigation for the Open-Shell Metal-Carbide Endofullerene Lu3C2@C-88(D-2:35) and Closed-Shell Metal-Nitride Endofullerene Lu3N@C-88(D-2:35)
文献类型：期刊论文
| 作者 | Wu, Jing-Yi; Xu, Wei; Wang, Tai-Shan1; Jiang, Li; Shu, Chun-Ying; Wang, Chun-Ru |
| 刊名 | JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY
 |
| 出版日期 | 2012-03-01 |
| 卷号 | 12期号:3页码:2254-2260 |
| 关键词 | Metallofullerene Electronic Structures Redox Vibrational Frequencies Density Functional Theory Frontier Molecular Orbital |
| ISSN号 | 1533-4880 |
| DOI | 10.1166/jnn.2012.5687 |
| 英文摘要 | By means of the density functional theory calculations, two C-88(D-2:35)-based endohedral fullerenes, Lu3C2@C-88(D-2:35) and Lu3N@C-88(D-2:35) which encapsulate tri-lutetium carbide and tri-lutetium nitride cluster were investigated. For the cores in Lu3C2@C-88 and Lu3N@C-88, the trivalent C-2 and N respectively template a butterfly-shaped endohedral moiety and a planar tri-lutetium cluster within the same D-2-symmetric C-88 cage. Moreover, Lu3N@C-88 - D-2 has a closed-shell electronic structure but for Lu3C2@C-88 - D-2, it owns an unpaired electron mainly localized on the internal Lu3C2 cluster. These results clearly showed that the core unit C-2(3-) as well as N3- play an important role in constructing molecular structures and electronic features of metallofullerenes. Furthermore, the electrochemical redox potentials, and vibrational frequencies of the two endofullerenes agree well with our experimental results. The electronic structures, ionization energies, electron affinities, inner clusters' dynamic motions of them have been predicted to further disclose the characters of these two metallofullerenes. |
| 语种 | 英语 |
| WOS记录号 | WOS:000305039700072 |
| 出版者 | AMER SCIENTIFIC PUBLISHERS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/49545]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Wang, Tai-Shan |
| 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.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu, Jing-Yi,Xu, Wei,Wang, Tai-Shan,et al. A Density Functional Theory Investigation for the Open-Shell Metal-Carbide Endofullerene Lu3C2@C-88(D-2:35) and Closed-Shell Metal-Nitride Endofullerene Lu3N@C-88(D-2:35)[J]. JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY,2012,12(3):2254-2260. |
| APA | Wu, Jing-Yi,Xu, Wei,Wang, Tai-Shan,Jiang, Li,Shu, Chun-Ying,&Wang, Chun-Ru.(2012).A Density Functional Theory Investigation for the Open-Shell Metal-Carbide Endofullerene Lu3C2@C-88(D-2:35) and Closed-Shell Metal-Nitride Endofullerene Lu3N@C-88(D-2:35).JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY,12(3),2254-2260. |
| MLA | Wu, Jing-Yi,et al."A Density Functional Theory Investigation for the Open-Shell Metal-Carbide Endofullerene Lu3C2@C-88(D-2:35) and Closed-Shell Metal-Nitride Endofullerene Lu3N@C-88(D-2:35)".JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY 12.3(2012):2254-2260. |
入库方式： OAI收割
来源：化学研究所
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