Knowledge Management System Of Shanghai Institute of Applied Physics, CAS
| Valence of D-5h C-50 fullerene | |
| Xu, ZJ（许子健）; Han, JG; Zhu, ZY（朱志远）; Zhang, W（张伟）; Xu, ZJ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China | |
| 2007 | |
| Source Publication | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| ISSN | 1089-5639 |
| Volume | 111Issue:4Pages:656 |
| Abstract | The energetic and electronic properties of D-5h C-50 before and after passivation by H or Cl are investigated using first-principle computational method of density functuional theory with generalized gradient approximation and local density approximation functionals. The results show that H or Cl addition can lead to energetic stabilization. Additions also increase the highest occupied molecular orbit-lowest unoccupied molecular orbital (HOMO-LUMO) gaps of C-50 fullerides and make them chemically more stable. In the series of C50H2m (m = 0 similar to 7), the Saturn-shaped D-5h C50H10 has the largest HOMO-LUMO gap, which suggests that such a structure of C50H10 is a "magic-number" stable one of C-50 adducts, and ten is a pseudovalence or effective valence of C-50 fullerene pseudoatom. This point also is supported by the energetic properties of C50H2m series such as binding energies, etc. A minimal energy reaction pathway is constructed to get C50H10 and C50H14. Some useful experience for determining the favorable addition sites was summarized. A simple steric method is developed to predict the effective valences of classical fullerenes. |
| Subject Area | Physics |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 应物所项目组 |
| WOS ID | WOS:000243705200018 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sinap.ac.cn/handle/331007/8695 |
| Collection | 中科院上海应用物理研究所2004-2010年 |
| Corresponding Author | Xu, ZJ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China |
| Recommended Citation GB/T 7714 | Xu, ZJ,Han, JG,Zhu, ZY,et al. Valence of D-5h C-50 fullerene[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2007,111(4):656. |
| APA | Xu, ZJ,Han, JG,Zhu, ZY,Zhang, W,&Xu, ZJ .(2007).Valence of D-5h C-50 fullerene.JOURNAL OF PHYSICAL CHEMISTRY A,111(4),656. |
| MLA | Xu, ZJ,et al."Valence of D-5h C-50 fullerene".JOURNAL OF PHYSICAL CHEMISTRY A 111.4(2007):656. |
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