Ga6N6团簇结构性质的理论计算研究

在密度泛函理论的基础上，对Ga₆N₆团簇进行了第一性原理、全电子、从头计算，得到了10种可能的三维空间结构及其电子结构.其中最稳定结构的一对GaN原子的平均结合能为9.748 eV，因此是可能存在的.但与他人计算的Ga₃N₃和Ga₅N₅相比，Ga₆N₆团簇可能不属于“幻数”团簇.最稳定结构的Ga₆N_{6 关键词： GaN 团簇 电子结构}

Theoretical calculation of structures and properties of Ga6N6 cluster

The first principle, all-electron, ab initio calculations have been performed for cluster Ga₆N₆, based on the density functional theory. Ten possible structures and related electronic structures are obtained. For the most stable structure, the mean binding energy of a pair atoms of GaN is 9.748 eV, so the structure may exist. Compared with the results of clusters Ga₃N₃ and Ga₅N₅ calculated by other people, however, the cluster Ga₆N₆ may not be the “magic number” cluster. The Fermi level of cluster Ga₆N₆ in the most stable structure is partly occupied with E_F=-5.2972 eV, which means “metallicity”. The cluster Ga₆N₆ has no spin magnetic moment. The electron affinity, ionization energy, and transition energies of cluster Ga₆N₆ are also calculated. This work should be helpful to the complete study of structures and properties of clusters Ga_nN_n.