NaP_n(n=1～9)团簇结构和稳定性的研究

Study on the Structure and Stable of the NaP_n(n=1～9) Cluster

在前人所研究的磷团簇基础上设计出NaP_n(n=1～9)团簇的各种结构模型,并在B3LYP/6-311G(d)水平上对它们进行优化和频率分析,得到NaP_n(n=1～9)每种团簇的各种稳定结构,并对每种团簇的最稳定结构进行二阶能量有限差分分析。结果表明:与纯磷团簇相比,NaP_n(n=1～9)团簇的对称性与稳定性都有所降低;n=3,6时NaP_n(n=1～9)团簇的最稳定结构存在幻数结构,它们在所有NaP_n(n=1～9)团簇中最稳定。

The structural model of NaPn （n = 1 - 9） clusters were designed basing on the previous study of the phosphorus clusters. Geometry optimizations and vibration frequencies of NaPn （n = 1 -9 ） clusters were performed with the density functional theory Becke -3LYP method using 6 -311 G（d） basis set. We got the stable structures of NaPn （n = 1 - 9） clusters, and we also analyzed the second difference in energy of the most stable structure of each cluster. The results show the symmetry and stability of NaP. （ n = 1 - 9） clusters both decrease in contrast with phosphorus clusters. When n = 3 and 6, the most stable structures of NaPn （ n = 1 - 9） clusters have the magic numbers, and they are the most stable structures for the NaPn （ n = 1 - 9） clusters.