【摘要】 利用莫比乌斯反演对势和遗传算法获得了钕团簇NdN(N=3~20)的基态原子结构,给出了钕团簇的对称性,结合能以及最近邻原子间距.计算结果表明,具有Id对称性的Nd13团簇结构上最为稳定,Nd7团簇的对称性比Nd11高,但Nd11在结构上比Nd7更稳定,表明高对称性的团簇并不总是比低对称性的团簇稳定.更多还原

【Abstract】 In this paper,the Mbius inversion pair potential is used to describe the interaction between Nd atoms,and genetic algorithms to optimize atomic structures of Nd_N（N=3²0）) clusters.Results are given for the symmetries,binding energies and nearest-neighbor distances of these clusters.The results indicate that the 13-atom cluster with I_d symmetry is particularly stable.The symmetry of the 7-atom cluster is higher than that of the cluster at size N=11.But,the 7-atom cluster is not stable in structure.It proves that the cluster with high symmetry is not always more stable than that with low symmetry.更多还原