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B_mP_n和B_mP_n~-(m+n≤5)团簇的几何结构与稳定性
The geometric structure and stability of B_mP_n and B_mP_n~-(m+n≤5) clusters
【摘要】 采用密度泛函理论(DFT)的B3LYP方法,在6-31G(d)水平上对BmPn(m+n≤5)团簇及其阴离子的几何构型、电子结构和振动光谱等性质进行了理论研究.并在相同水平下计算了BmPn-(m+n≤5)的垂直电离能和BmPn(m+n≤5)的绝热电子亲和势.结果表明:BP、B2P2、B3P2、B4P较稳定,而BP2、BP3、B2P3、BP4的稳定性较差;B2P-较容易失去一个电子形成B2P,B3P-和B2P3-的垂直电离能力基本相同.
【Abstract】 The geometries,electronic states and vibrational frequencies of BmPn(m+n≤5) neutral and anionic clusters have been investigated by using B3LYP method of the density functional theory(DFT) at the level of 6-31G(d).Moreover,the vertical detachment energies(VDEs) of BmP-n(m+n≤5) and the adiabatic electron affinities(AEAs) of BmPn(m+n≤5) are discussed at the same level.The results show that the ground state structures of BP、B2P2、B3P2 and B4P are more stable,but BP2、BP3、B2P3 and BP4 stability are relatively poor.For BmP-n(m+n≤5) clusters,Easier to lose one electron of B2P-forms B2P.B3P-and B2P-3,their vertical detachment energies are basically identical.
【Key words】 BmPn and BmPn clusters; density functional theory; geometric structure; stability;
- 【文献出处】 原子与分子物理学报 ,Journal of Atomic and Molecular Physics , 编辑部邮箱 ,2008年05期
- 【分类号】O472
- 【被引频次】3
- 【下载频次】77