A density functional study of C-50 passivation
文献类型：期刊论文
| 作者 | Xu, ZJ（许子健） ; Zhang, W ; Zhu, ZY(朱志远） ; Han, JG（韩家广） |
| 刊名 | CHEMICAL PHYSICS
 |
| 出版日期 | 2006 |
| 卷号 | 331期号:1页码:111 |
| 关键词 | density functional theory computation fullerene passivation isomer energetic and electronic properties |
| ISSN号 | 0301-0104 |
| 其他题名 | mannual of IR1 |
| 通讯作者 | Xu, ZJ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China |
| 英文摘要 | The structural, energetic and electronic properties of D-5h C-50 before and after passivation by H and Cl are investigated using density functional theory method with GGA and LDA exchange-correlation functional. The results show that H or Cl addition can lead to structural changes and energetic stabilization. Addition reactions also increase the HOMO-LUMO gaps of C-50 derivatives which will make them chemically more stable. The passivation effect of local addition has globality character which not only partly releases the strain of the region near the addition locations of C4 site but also remarkably reduces the strain of other areas away from addition sites. The preferment of C4 site addition is confirmed by single atom additions and by computations on 144 isomers of C-50 H-10 with one or two H atoms added to non-equatorial sites. (c) 2006 Elsevier B.V. All rights reserved. |
| 学科主题 | Engineering; Physics |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000243233400014 |
| 公开日期 | 2012-05-03 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/7999]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2004-2010年 |
| 推荐引用方式 GB/T 7714 | Xu, ZJ,Zhang, W,Zhu, ZY,et al. A density functional study of C-50 passivation[J]. CHEMICAL PHYSICS,2006,331(1):111. |
| APA | Xu, ZJ,Zhang, W,Zhu, ZY,&Han, JG.(2006).A density functional study of C-50 passivation.CHEMICAL PHYSICS,331(1),111. |
| MLA | Xu, ZJ,et al."A density functional study of C-50 passivation".CHEMICAL PHYSICS 331.1(2006):111. |
入库方式： OAI收割
来源：上海应用物理研究所
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