Properties of He@C-60 studied via structure distortions
文献类型：期刊论文
| 作者 | Wang, Zhiyin; Liu, Daijun; Su, Kehe; Fan, Huiqing; Li, Yulong; Wen, Zhenyi |
| 刊名 | CHEMICAL PHYSICS
 |
| 出版日期 | 2007-01-08 |
| 卷号 | 331页码:309-320 |
| 关键词 | endohedral fallerene stability DFT elastic properties electronic properties |
| ISSN号 | 0301-0104 |
| DOI | 10.1016/j.chemphys.2006.11.001 |
| 英文摘要 | Density functional theory at B3PW91/6-31G level was employed to investigate the elastic, strength, vibrational spectra and electronic properties of He@C-60(I-h) in its ground electronic state (X (1)A(g)) via structure distortions. The elastic properties were derived from the potential energy curves (PECs) in all of the five independent directions of the molecule with distorted symmetries by 1. D-5d, 2. D-3d 3. D-2h, 4. C-2h(1) and 5. C-2h(2). PECs were examined towards where the structure of He@C-60 was destroyed and therefore the necessary energies were obtained, which illuminated the stability of He@C-60. PECs are accurately fitted into polynomials. Elongations in the direction of D-5d and compression in D-2h encountered potential energy surface cross-linkages, which might be considered as a single electron pump for further application in design of single electron devices. Time-dependent B3PW91/6-31G analysis predicted significant electronic spectra changes associated with structure distortions. Properties have been compared with those in C-60. (c) 2006 Elsevier B.V. All rights reserved. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; FORCE-CONSTANT MODEL ; ELECTRONIC-SPECTRA ; ENDOHEDRAL N-AT-C-60 ; EXCITATION-ENERGIES ; VIBRATIONAL-MODES ; FULLERENES C-60 ; HIGH-PRESSURE ; SOLID C-60 ; GAS ATOMS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000243820500015 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/28079]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Su, Kehe |
| 作者单位 | 1.Northwestern Polytech Univ, Dept Appl Chem, Sch Nat & Appl Sci, Xian 710072, Shaanxi, Peoples R China 2.Northwestern Polytech Univ, Sch Mat Sci & Engn, Xian 710072, Shaanxi, Peoples R China 3.Northwestern Polytech Univ, Aeronaut Sch, Xian 710072, Shaanxi, Peoples R China 4.NW Univ Xian, Inst Modern Phys, Xian 710068, Shaanxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Zhiyin,Liu, Daijun,Su, Kehe,et al. Properties of He@C-60 studied via structure distortions[J]. CHEMICAL PHYSICS,2007,331:309-320. |
| APA | Wang, Zhiyin,Liu, Daijun,Su, Kehe,Fan, Huiqing,Li, Yulong,&Wen, Zhenyi.(2007).Properties of He@C-60 studied via structure distortions.CHEMICAL PHYSICS,331,309-320. |
| MLA | Wang, Zhiyin,et al."Properties of He@C-60 studied via structure distortions".CHEMICAL PHYSICS 331(2007):309-320. |
入库方式： OAI收割
来源：近代物理研究所
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