The interactions of t-d-c-40, t-d-c-56 with x (x = h, f) by density function theory
文献类型：期刊论文
| 作者 | Zhao, Xuefei1,2; Yang, Jin1; Hao, Ce1,3; Li, Shenmin1,4; Qiu, Jieshan1 |
| 刊名 | Journal of computational and theoretical nanoscience
 |
| 出版日期 | 2009-07-01 |
| 卷号 | 6期号:7页码:1591-1595 |
| 关键词 | Binding energy Potential energy surface Representative patch Density functional theory |
| ISSN号 | 1546-1955 |
| DOI | 10.1166/jctn.2009.1217 |
| 通讯作者 | Hao, ce() |
| 英文摘要 | Hydrogen and fluorine addition reactions with t-d-c-40 and t-d-c-56 have been investigated by the density function theory method at b3lyp/6-31g level. the interaction potentials between c-40, c-56 and atom x (x = h, f) suggest that there are three possible stable isomers for c40x (x = h, f), and five for c56x (x = h, f). the optimizations based on these initial geometries further indicate that the most stable isomers are the structures with c-3v symmetry for both c40x and c56x (x = h, f). in addition, the transition states, as well as the reaction pathways of x transfer between different key points are given to explore the possible reaction mechanism. |
| WOS关键词 | STABILITY ; FULLERENE ; ENERGIES ; C-20 |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| WOS类目 | Chemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter |
| 语种 | 英语 |
| WOS记录号 | WOS:000269310500031 |
| 出版者 | AMER SCIENTIFIC PUBLISHERS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374119 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Hao, Ce |
| 作者单位 | 1.Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China 2.Laoning Univ Sci & Technol, Dept Appl Chem, Anshan 114002, Peoples R China 3.Chinese Acad Sci, Virtual Lab Computat Chem, CNIC, Beijing 100190, Peoples R China 4.Dalian Univ Technol, Liaoning Prov Key Lab Bioorgan Chem, Dalian 116622, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Xuefei,Yang, Jin,Hao, Ce,et al. The interactions of t-d-c-40, t-d-c-56 with x (x = h, f) by density function theory[J]. Journal of computational and theoretical nanoscience,2009,6(7):1591-1595. |
| APA | Zhao, Xuefei,Yang, Jin,Hao, Ce,Li, Shenmin,&Qiu, Jieshan.(2009).The interactions of t-d-c-40, t-d-c-56 with x (x = h, f) by density function theory.Journal of computational and theoretical nanoscience,6(7),1591-1595. |
| MLA | Zhao, Xuefei,et al."The interactions of t-d-c-40, t-d-c-56 with x (x = h, f) by density function theory".Journal of computational and theoretical nanoscience 6.7(2009):1591-1595. |
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