Which configuration is more stable for la-2@c-80, d-3d or d-2h? recomputation with zora methods within adf
文献类型：期刊论文
| 作者 | Zhang, Junfeng; Hao, Ce; Li, Shenmin; Mi, Weihong; Jin, Peng |
| 刊名 | Journal of physical chemistry c
 |
| 出版日期 | 2007-06-07 |
| 卷号 | 111期号:22页码:7862-7867 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/jp0686590 |
| 通讯作者 | Hao, ce(haoce@dlut.edu.cn) |
| 英文摘要 | Geometry optimization and frequency analysis were performed for a la-2@c-80 molecule using the amsterdam density functional (adf) package. the relativistic effects are taken into account by the zero-order regular approximation (zora) basis sets. interestingly, we found that the d-2h configuration is the global minimum in total energy, being about 1 kcal/mol lower than the d-3d configuration, which has been recently considered to be the most stable by shimotani et al. on the basis of calculations, a new la-2 pair motion scenario is proposed, in which the two la ions passing through saddle-point c-2h, travel between equivalent d-2h configurations. the motion of these la ions forms a pentagonal-dodecahedral path just like the pattern of la-2 mem charge density in the i-h c-80 cage. in addition, the calculated raman spectrum on low-frequency metal-cage vibrations is also in good agreement with the experimental results. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; ABSORPTION INTENSITY CALCULATIONS ; REGULAR 2-COMPONENT HAMILTONIANS ; METAL-CARBIDE ENDOFULLERENE ; ENDOHEDRAL DIMETALLOFULLERENES ; APPROXIMATION ; SC-2-AT-C-84 ; METALLOFULLERENE ; MOLECULES ; MOTION |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| WOS类目 | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000246842400005 |
| 出版者 | AMER CHEMICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374097 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Hao, Ce |
| 作者单位 | 1.Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China 2.Shanxi Normal Univ, Sch Phys & Informat Engn, Linfen 041004, Peoples R China 3.Chinese Acad Sci, CNIC, Virtual Lab Computat Chem, Beijing, Peoples R China 4.Dalian Univ, Key Lab Bioorgan Chem, Dalian 116622, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Junfeng,Hao, Ce,Li, Shenmin,et al. Which configuration is more stable for la-2@c-80, d-3d or d-2h? recomputation with zora methods within adf[J]. Journal of physical chemistry c,2007,111(22):7862-7867. |
| APA | Zhang, Junfeng,Hao, Ce,Li, Shenmin,Mi, Weihong,&Jin, Peng.(2007).Which configuration is more stable for la-2@c-80, d-3d or d-2h? recomputation with zora methods within adf.Journal of physical chemistry c,111(22),7862-7867. |
| MLA | Zhang, Junfeng,et al."Which configuration is more stable for la-2@c-80, d-3d or d-2h? recomputation with zora methods within adf".Journal of physical chemistry c 111.22(2007):7862-7867. |
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