第一原理对Al_nP_m^-(n+m=5)团簇结构和稳定性研究

First principles investigation of geometry and stability of aluminum-phosphorous binary clusters Al_nP_m^-(n+m=5)

用第一原理中的B3LYP和MP2方法,在6-311G 水平上对AlnP-m(n+m=5)的各种可能构型进行几何构型优化,预测各团簇的稳定结构,从中得出各个团簇稳定构型之间的基本关系,当n>m时,团簇的稳定构型与Al-n相似,而当n<m时,团簇的稳定构型与P-m相似。并用B3LYP/6-311G 方法计算了AlnP-m的垂直电子离能(VDE)和绝热电子离解能(ADE),同实验数据符合的较好。

The possible geometrical structures and relative stability of aluminum-phosphorous clusters Al_nP^-_m(n+m=5) are explored by means of B3LYP and MP2 methods at 6-311G~ level. The effects of polarization functions and electron correlation are included in these calculations. As a result, the stability regularity of the Al_nP^-_m clusters is obtained, that is, when n>m, the most stable structure of the clusters is similar to Al^-_n, otherwise, it is similar to P^-_m. And the adiabatic and vertical electron detachment energies (ADE, VDE) of Al_nP^-_m have been computed using B3LYP method. The present results are in good agreement with experimental data.