Mechanical and electronic properties of endofullerene Ne@C-60 studied via structure distortions
文献类型：期刊论文
| 作者 | Wang, Z. Y.2,3; Su, K. H.1; Fan, H. Q.3; Li, Y. L.4; Wen, Z. Y.5 |
| 刊名 | MOLECULAR PHYSICS
 |
| 出版日期 | 2008 |
| 卷号 | 106页码:703-716 |
| 关键词 | Ne@C-60 endohedral fullerene DFT elastic properties electronic properties electronic spectrum |
| ISSN号 | 0026-8976 |
| DOI | 10.1080/00268970801941791 |
| 英文摘要 | Elastic, strength, electronic properties and vibrational spectra of Ne@C-60 (I-h) in its ground electronic state (X Ag-1) were investigated with density functional theory at B3PW91/6-31G level via structure distortions. The elastic properties were obtained from the potential energy curves (PECs) in all of the five independent distortional directions of the molecule with symmetries of 1. D-5d, 2. D-3d, 3. D-2h, 4. C-2h(1) and 5. C-2h(2). PECs were examined where the structure of Ne@C-60 was destroyed. The necessary energies to destroy the structure were thus obtained, which illuminated the stability of Ne@C-60. PECs were found to be anisotropic and were accurately fitted to 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 the design of single electron devices. Time-dependent B3PW91/6-31G analysis predicted significant electronic spectra changes associated with structure distortions. Similarities and differences of the properties were compared with those in C-60 and He@C-60. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; CARBON NANOTUBES ; THERMOCHEMICAL KINETICS ; EXCITATION-ENERGIES ; HARTREE-FOCK ; NONBONDED INTERACTIONS ; BIOLOGICAL-SYSTEMS ; HIGH-PRESSURE ; GAS ATOMS ; HE-3 NMR |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000256998900009 |
| 出版者 | TAYLOR & FRANCIS LTD |
| 源URL | [http://119.78.100.186/handle/113462/29886]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Su, K. H. |
| 作者单位 | 1.Northwestern Polytech Univ, Sch Nat & Appl Sci, Xian 710072, Peoples R China 2.Shaanxi Univ Technol, Sch Chem & Environm Sci, Hanzhong 723000, Shaanxi, Peoples R China 3.Northwestern Polytech Univ, Sch Mat Sci & Engn, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China 4.Northwestern Polytech Univ, Aeronaut Sch, Xian 710072, Shaanxi, Peoples R China 5.NW Univ Xian, Inst Modern Phys, Xian 710068, Shaanxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Z. Y.,Su, K. H.,Fan, H. Q.,et al. Mechanical and electronic properties of endofullerene Ne@C-60 studied via structure distortions[J]. MOLECULAR PHYSICS,2008,106:703-716. |
| APA | Wang, Z. Y.,Su, K. H.,Fan, H. Q.,Li, Y. L.,&Wen, Z. Y..(2008).Mechanical and electronic properties of endofullerene Ne@C-60 studied via structure distortions.MOLECULAR PHYSICS,106,703-716. |
| MLA | Wang, Z. Y.,et al."Mechanical and electronic properties of endofullerene Ne@C-60 studied via structure distortions".MOLECULAR PHYSICS 106(2008):703-716. |
入库方式： OAI收割
来源：近代物理研究所
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