Highly delocalized endohedral metal in gd@c-2v(9)-c-82 metallofullerenes co-crystallized with alpha-s-8
文献类型：期刊论文
| 作者 | Li, Cheng1,2; Gao, Xuejiao J.5; Yao, Huanli1,2; Huang, Huan1,2; Cui, Rongli1,2; Guo, Xihong1,2; Zhang, Lele1; Liu, Bing1,2; Xu, Binggang1; Shi, Weiqun1,2 |
| 刊名 | Nano research
 |
| 出版日期 | 2018-04-01 |
| 卷号 | 11期号:4页码:2277-2284 |
| 关键词 | Metallofullerenes Sulfur Structure elucidation Delocalization Density functional theory (dft) calculations |
| ISSN号 | 1998-0124 |
| DOI | 10.1007/s12274-017-1849-z |
| 通讯作者 | Feng, lai(fenglai@suda.edu.cn) ; Gao, xingfa(xingfagao@gmail.com) ; Sun, baoyun(sunby@ihep.ac.cn) |
| 英文摘要 | A new gd@c-2v(9)-c-82.2.5(s-8).0.5(cs2) co-crystal was prepared for the first time and characterized by single-crystal x-ray diffraction (xrd). the analysis clearly showed that, even though the c-2v(9)-c-82 cage is fully ordered, the endohedral gd atoms are highly disordered. this result indicates the presence of highly delocalized endohedral gd atoms, which has never been reported before. density functional theory (dft) calculations were used to rationalize the xrd results. the calculations reveal the presence of two local energy minima, a and b, with the latter existing as four conformers b1-b4. whereas the energy difference between the two minima is calculated only similar to 10 kcal/mol, their interconversion is almost impossible due to a high energy barrier, of up to 35.98 kcal/mol. this suggests the existence of multiple low-energy positions for the endohedral gd atom. in addition, a remarkable electron transfer from the c-2v(9)-c-82 cage to the s-8 moieties was demonstrated, which might result in a modified endohedral environment and further contribute to the occurrence of delocalized endohedral gd atoms. |
| WOS关键词 | X-RAY-DIFFRACTION ; BASIS-SETS ; CRYSTALLOGRAPHIC CHARACTERIZATION ; STRUCTURAL-CHARACTERIZATION ; GD-AT-C-82 ; CLUSTER ; CAGE ; DIMERIZATION ; Y-AT-C-82 ; ISOMERS |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| WOS类目 | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied |
| 语种 | 英语 |
| WOS记录号 | WOS:000427907700047 |
| 出版者 | TSINGHUA UNIV PRESS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2178071 |
| 专题 | 高能物理研究所 |
| 通讯作者 | Feng, Lai; Gao, Xingfa; Sun, Baoyun |
| 作者单位 | 1.Chinese Acad Sci, Inst High Energy Phys, CAS Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Soochow Univ, Coll Phys Optoelect & Energy, Suzhou 215006, Peoples R China 4.Soochow Univ, Collaborat Innovat Ctr Suzhou Nano Sci & Technol, Suzhou 215006, Peoples R China 5.Jiangxi Normal Univ, Coll Chem & Chem Engn, Nanchang 330022, Jiangxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Cheng,Gao, Xuejiao J.,Yao, Huanli,et al. Highly delocalized endohedral metal in gd@c-2v(9)-c-82 metallofullerenes co-crystallized with alpha-s-8[J]. Nano research,2018,11(4):2277-2284. |
| APA | Li, Cheng.,Gao, Xuejiao J..,Yao, Huanli.,Huang, Huan.,Cui, Rongli.,...&Sun, Baoyun.(2018).Highly delocalized endohedral metal in gd@c-2v(9)-c-82 metallofullerenes co-crystallized with alpha-s-8.Nano research,11(4),2277-2284. |
| MLA | Li, Cheng,et al."Highly delocalized endohedral metal in gd@c-2v(9)-c-82 metallofullerenes co-crystallized with alpha-s-8".Nano research 11.4(2018):2277-2284. |
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