| BmN (m=2～9)团簇结构的特征与稳定性 |
| |
| 引用本文： | 马文瑾,王艳宾,张静,武海顺.BmN (m=2～9)团簇结构的特征与稳定性[J].物理化学学报,2007,23(2):169-172. |
| |
| 作者姓名： | 马文瑾 王艳宾 张静 武海顺 |
| |
| 作者单位： | School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China |
| |
| 摘 要： | 用密度泛函理论(DFT)的B3LYP方法，在6-311G*水平上对BmN(m =2～9)团簇的几何构型、电子结构、振动频率、自然键轨道(NBO)等性质进行了理论研究. 通过对基态结构的异构化能、核独立化学位移(NICS)和能量二次差分的讨论，得到了BmN(m =2～9)团簇结构的稳定性信息.
|
| 关 键 词： | BmN团簇 基态结构 密度泛函理论 核独立化学位移 稳定性 |
| 收稿时间： | 2006-07-05 |
| 修稿时间： | 2006-07-05 |
Structure Characteristics and Stability of BmN (m=2-9) Clusters |
| |
| MA Wen-Jin,WANG Yan-Bin,ZHANG Jing,WU Hai-Shun.Structure Characteristics and Stability of BmN (m=2-9) Clusters[J].Acta Physico-Chimica Sinica,2007,23(2):169-172. |
| |
| Authors: | MA Wen-Jin WANG Yan-Bin ZHANG Jing WU Hai-Shun |
| |
| Institution: | School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China |
| |
| Abstract: | The geometric configurations, electronic structures, vibrational frequencies, and natural bond orbital (NBO) of BmN (m=2-9) clusters were studied using the B3LYP DFT method at 6-311G* level. The stabilities of the BmN (m=2-9) were analysized by means of energy difference, nucleus independent chemical shifts (NICS), and secondary energy differences of the ground state structures. |
| |
| Keywords: | BmN clusters Ground state structure DFT NICS Stability |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《物理化学学报》浏览原始摘要信息 |
| 点击此处可从《物理化学学报》下载免费的PDF全文 |
