Nin（n=3～39）团簇结构，能量和稳定性的研究

Size-dependent Evolution of Geometric Structures,Energy and Stability of Nin(n=3～39) Clusters

0引言近年来,由于在理论研究以及工业应用中的潜在价值,团簇的物理和化学性质受到人们越来越多的关注.团簇的结构,能量和稳定性的研究对于探讨与表面有关的现象,例如表面化学反应、晶粒生长和催化剂烧结等具有现实意义.在实验方面,以化学反应作为探针研究了多种金属团簇的结构特征[1,2].

The stable geometric structure and energy of Nin(n=3~39) clusters as a function of cluster size are studied by the Monte Carlo simulation. The interaction among atoms is calculated through Lennard-Jones plus Axilrod-Teller potentials. It is found that the clusters grow through adding atoms on one or more surfaces of Ni7 or Ni13 after the cluster size n is larger than 7. It is also found that there exists direct correlation between the stability and geometrical structures of clusters. Relatively, highly symmetry clusters are more stable. In addition, the nickel clusters with fcc-like structure such as Ni33, Ni36 and Ni38 are more stable than their neighboring clusters.