关键词: 
铝原子团簇 /
密度泛函理论 /
自旋态重数

摘要:  采用密度泛函理论的 4种方法 :杂化密度泛函B3LYP与B3PW91 ,Perdew Wang91交换与关联泛函WP91PW91、局域自旋密度近似SVWN ,研究了铝原子正离子团簇Al+ 5的多种可能结构,找到了一种新的最稳定的结构与自旋态,即单重态三维C2v结构 ,并对上述 4种DFT方法在结构优化与频率计算方面作了比较与讨论. Four methods (B3LYP,B3PW91,PW91PW91,SVWN) of density fun ctional theory with the polarized split-valence basis sets 6-311+G(3df) have been adopted to further i nvestigate the stable structures and the spin multiplicities for Al + 5 cluste rs. Six possible structures with different spin multiplicities for aluminium clu ster Al + 5 have been investigated respectively. A new most stable structure and spin multiplicity for aluminium cluster Al₊⁵ has been found, that is ...