Relativistic density functional theory study on the la-139 chemical shifts and electronic spectra of la-2 @c-72
文献类型：期刊论文
| 作者 | Jin, Peng1; Mi, Weihong1; Hao, Ce1,2; Li, Shenmin3; Gao, Zhanxian1 |
| 刊名 | Journal of computational and theoretical nanoscience
 |
| 出版日期 | 2009-02-01 |
| 卷号 | 6期号:2页码:434-438 |
| 关键词 | Metallofullerene La-2 @c-72 Relativistic effect Nmr Uv-vis-nir spectrum |
| ISSN号 | 1546-1955 |
| DOI | 10.1166/jctn.2009.1053 |
| 通讯作者 | Hao, ce() |
| 英文摘要 | By means of relativistic density functional theory method (dft) based on the zeroth-order regular approximation (zora), we compare the two isomers, i.e., #10611 and #10958 of la-2 @c-72 in the view of both kinetic and thermodynamic stability. the calculated la-139 chemical shift for isomer #10611 is in excellent agreement with the experimental observation, suggesting that isomer #10611 is the main configuration of this metallofullerene molecule. to further confirm this conclusion, the electronic absorption spectra of these two isomers are simulated using relativistic time-dependent density functional theory (tddft) method, again isomer #10611 agrees reasonably well with the experimental results. |
| WOS关键词 | REGULAR 2-COMPONENT HAMILTONIANS ; MOLECULAR CALCULATIONS ; STATISTICAL AVERAGE ; CARBON CAGE ; LA-2-AT-C-72 ; APPROXIMATION ; METALLOFULLERENES ; CONFIGURATION ; POTENTIALS ; STABILITY |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| WOS类目 | Chemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter |
| 语种 | 英语 |
| WOS记录号 | WOS:000263612100021 |
| 出版者 | AMER SCIENTIFIC PUBLISHERS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374123 |
| 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.Chinese Acad Sci, CNIC, Virtual Lab Computat Chem, Beijing, Peoples R China 3.Dalian Univ Technol, Liaoning Prov Key Lab Bioorgan Chem, Dalian 116622, Peoples R China |
| 推荐引用方式 GB/T 7714 | Jin, Peng,Mi, Weihong,Hao, Ce,et al. Relativistic density functional theory study on the la-139 chemical shifts and electronic spectra of la-2 @c-72[J]. Journal of computational and theoretical nanoscience,2009,6(2):434-438. |
| APA | Jin, Peng,Mi, Weihong,Hao, Ce,Li, Shenmin,&Gao, Zhanxian.(2009).Relativistic density functional theory study on the la-139 chemical shifts and electronic spectra of la-2 @c-72.Journal of computational and theoretical nanoscience,6(2),434-438. |
| MLA | Jin, Peng,et al."Relativistic density functional theory study on the la-139 chemical shifts and electronic spectra of la-2 @c-72".Journal of computational and theoretical nanoscience 6.2(2009):434-438. |
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