The interaction between oxygen atom and c-36 (d-6h)
文献类型：期刊论文
| 作者 | Liang, Chen1; Yang, Jin1; Hao, Ce1,2; Li, Shenmin3; Li, Yang1; Jin, Yingfu1 |
| 刊名 | Journal of molecular structure-theochem
 |
| 出版日期 | 2008-02-28 |
| 卷号 | 851期号:1-3页码:342-347 |
| 关键词 | C36o Potential energy surface (pes) Density functional theory (dft) Representative patch |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2007.11.035 |
| 通讯作者 | Hao, ce(haoce@dlut.edu.cn) |
| 英文摘要 | The interaction between oxygen atom and c-36 (d-6h) has been investigated by the density function theory method at b3lyp/6-31g level. the calculated potential energy surface of c36o shows that there are eight possible stable isomers, of which the structures and energies are further discussed thermodynamically and kinetically. in addition, the transition states, as well as reaction pathways of oxygen transfer between different key points on c-36 (d-6h) representative patch are given to explore possible reaction mechanism. (c) 2007 elsevier b.v.. all rights reserved. |
| WOS关键词 | BUILDING-BLOCK ; FULLERENE ; C-60 ; ENERGIES ; DENSITY ; CARBON ; STABILITIES ; MOLECULES ; ISOMERS ; SOLIDS |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000253785000042 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374102 |
| 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.Chinese Acad Sci, CNIC, Virtual Lab Computat Chem, Beijing, Peoples R China 3.Dalian Univ Technol, Liaoning Prov Key Lab Bio Organ Chem, Dalian 116622, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liang, Chen,Yang, Jin,Hao, Ce,et al. The interaction between oxygen atom and c-36 (d-6h)[J]. Journal of molecular structure-theochem,2008,851(1-3):342-347. |
| APA | Liang, Chen,Yang, Jin,Hao, Ce,Li, Shenmin,Li, Yang,&Jin, Yingfu.(2008).The interaction between oxygen atom and c-36 (d-6h).Journal of molecular structure-theochem,851(1-3),342-347. |
| MLA | Liang, Chen,et al."The interaction between oxygen atom and c-36 (d-6h)".Journal of molecular structure-theochem 851.1-3(2008):342-347. |
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