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本文基于第一性原理的广义梯度近似GGA下对XMgn(X=K,Na,n=1-12)团簇的结构与性质进行了研究.通过对结构、束缚能、二阶能量差分和劈裂能的分析发现:KMgn(n=1-12)团簇在n>5时,其几何结构转变为笼状;在n=12时,K原子进入到团簇的内部且呈逃逸的趋势;KMgn(n=1-12)团簇的相对稳定性在n=6,9时增强;对于Na Mgn(n=1-12)团簇,在n<6时,团簇的结构相对简单;在n大于等于6时,团簇的结构呈现出比较复杂的立体结构;Na Mgn(n=1-12)团簇在n=6,9时团簇的相对稳定性增强;最后对比分析KMgn,Na Mgn(n=1-12)的二阶能量差分和劈裂能发现;在n=6时,两种团簇的相对稳定性都较强,但KMg6团簇的稳定性优于Na Mg6团簇.
In this paper, the structure and properties of XMgn (X = K, Na, n = 1-12) clusters are studied based on the first-principle generalized gradient approximation GGA.By the analysis of the structure, the binding energy, the second order energy difference and the cleavage The analysis of the cleavage energy shows that the geometry of KMgn (n = 1-12) clusters changes into a cage when n> 5, and the K atom enters the interior of the cluster and escapes when n = 12. The relative stability of KMgn (n = 1-12) clusters is enhanced at n = 6 and 9; for Na Mgn (n = 1-12) clusters, the structure of the clusters is relatively simple at n <6; When n is greater than or equal to 6, the structure of the clusters presents a more complex three-dimensional structure; the relative stability of the clusters of Na Mgn (n = 1-12) clusters increases at n = 6 and 9; The second-order energy difference and cleavage energy of Mgn (n = 1-12) are found. At n = 6, the relative stability of the two clusters is strong, but the stability of KMg6 cluster is better than Na Mg6 cluster .