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中文摘要：
采用密度泛函理论中的广义梯度近似对SnmAsn（m＋n≤6）团簇的各种可能构型进行了几何参数全优化,得到相应的基态结构;并对基态构型的平均结合能、Mulliken布居和偶极矩进行了系统研究。研究结果发现SnmAsn二元团簇基态结构更倾向于形成Sn-As键数最多的构型,并且占有Sn原子比例大的最稳定结构类似于纯锡团簇的构型;掺杂偶数个As原子可以提高锡砷二元团簇的稳定性;Sn原子是电荷的捐赠者,而As原子则是电荷的接收者;二元SnmAsn团簇均为极性分子,其中团簇SnAs偶极矩最大,极性最强,团簇Sn4As2的偶极矩最小,极性最弱。
英文摘要：
The possible equilibrium geometries of SnmAsn（m ＋ n ≤ 6） clusters,rich in tin-refining slag,were calculated and optimized in the density functional theory generalized gradient approximation,to single out the ground-state structure of the binary alloy cluster.The variables,including the average binding.energy,Mulliken population and dipole moment,were evaluated.The calculated results show that it is favorable for the ground-state SnmAsn（m ＋ n≤6）cluster to form a maximum number of Sn-As bonds,and that the stable structure with more Sn atoms better resembles that of Sn-cluster.Doping of an even number of As atoms into a Sn-As cluster increases its stability.All SnmAsn clusters are large polar molecules with Sn-donor and As-acceptor.The SnAs and Sn2As2 clusters werefound to have the strongest and the weakest dipole moments and polarities,respectively.
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