Ab initio study of C-9 and LaC9+ clusters
文献类型：期刊论文
| 作者 | Wu ZJ ; Meng QB ; Zhang SY |
| 刊名 | chemical physics letters
 |
| 出版日期 | 1997 |
| 卷号 | 267期号:3-4页码:271-275 |
| 关键词 | DENSITY-FUNCTIONAL THEORY CARBON CLUSTERS EXACT EXCHANGE STABILITY ATOMS |
| ISSN号 | 0009-2614 |
| 通讯作者 | wu zj |
| 中文摘要 | the energies and geometries of c-9 and lac9+ clusters were calculated at hf, mp2 and dft levels. for c-9, all theoretical levels show that the linear chain is the most stable structure. for lac9+, two isomers were considered. in the first case la has two single bonds (a), while it forms a double bond in the second (b). our results showed that in hf calculation, b is marginally more stable than a, while for mp2 and dft, a is favored. our results also revealed that there is not enough space for c-9 ring to accommodate lanthanum. our conclusion agrees well with experiment. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:A1997WN57000011 |
| 公开日期 | 2010-12-22 |
| 源URL | [http://202.98.16.49/handle/322003/24365]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Wu ZJ,Meng QB,Zhang SY. Ab initio study of C-9 and LaC9+ clusters[J]. chemical physics letters,1997,267(3-4):271-275. |
| APA | Wu ZJ,Meng QB,&Zhang SY.(1997).Ab initio study of C-9 and LaC9+ clusters.chemical physics letters,267(3-4),271-275. |
| MLA | Wu ZJ,et al."Ab initio study of C-9 and LaC9+ clusters".chemical physics letters 267.3-4(1997):271-275. |
入库方式： OAI收割
来源：长春应用化学研究所
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