| (XY)12 (X═B, Al; Y═P)团簇的结构与稳定性 |
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| 引用本文： | 张竹霞,武海顺.(XY)12 (X═B, Al; Y═P)团簇的结构与稳定性[J].化学学报,2005,63(1):60-64. |
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| 作者姓名： | 张竹霞 武海顺 |
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| 作者单位： | (山西师范大学材料化学研究所 临汾 041004) |
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| 摘 要： | 采用B3LYP/6-31G*方法, 对(XY)12 (X═B, Al; Y═P)笼状团簇的同分异构体进行优化, 筛选出能量最低的构型. 讨论它们的几何构型、HOMO-LUMO能隙、生成焓、核独立化学位移(NICS)和自由能. 得到(BP)12和(AlP)12团簇的最稳定构型均为具有Th对称性的四、六元环组成的笼, 亚稳态结构中含有五元环.
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| 关 键 词： | (BP)12和(AlP)12团簇 结构与稳定性 核独立化学位移(NICS) 自由能 |
| 收稿时间： | 2004-3-18 |
| 修稿时间： | 2004-9-16 |
Structure and Stability of (XY)12 (X═B, Al; Y＝P) Clusters |
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| Institution: | (Institute of Chemistry and Materials Science, Shanxi Normal University, Linfen 041004) |
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| Abstract: | Using B3LYP/6-31G* to optimize (XY)12 (X＝B, Al; Y＝P) clusters, the geometries with the lowest energy were achieved. The geometries, energy gap of HOMO-LUMO, the heats of formation, nucleus independent chemical shifts (NICS) and free energy were discussed at the same time. The calculations predict the existence of pentagon in cage besides rhombus and hexagon. The most stable structure is in Th symmetry with six isolated four-membered rings. |
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| Keywords: | (BP)12 and (AlP)12 cluster structure and stability NICS free energy |
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