小Al-Ni合金团簇的结构

Structural of small Al-Ni alloying clusters

本文选用了基于紧束缚模型的Gupta多体势,采用遗传算法研究了团簇的原子数目为13和19以及21的Al-Ni混合团簇的基态构形。将Al团簇中的一个或多个Al原子替换成Ni原子,Aln团簇的基态构形转化为象Ni团簇一样规则的,具有高对称性的结构。当替换的Ni原子数目增加时,混合团簇会形成一些复杂结构。

The ground state structures of pure Al, Ni, and Al-Ni alloying corresponding to different stoichiometric composition clusters from 7, 19 and 21 atoms are investigated by using a genetic algorithm with the many--body Gupta potential. The replacement of aluminum atom by one or a few nickel atoms can convert the structure to the icosahedral packing of nickel--like cluster in Al--Ni bimetallic clusters. While as Ni atOms increase, the complicated changes of geometry are found.