【摘要】 金属团簇在尺寸较小时一般为多面体形。通过考虑团簇的内部原子、面上原子、棱上原子以及顶点原子对团簇结合能的贡献,将键能模型推广至纳米团簇体系。计算表明,虽然棱上原子以及顶点原子对大尺寸微粒的结合能贡献不大,但对于团簇的结合能计算则特别重要。推广后的键能模型可以被用来研究不同形状团簇的结构稳定性和熔化热力学等。更多还原

【Abstract】 Generally, the small metallic nanoclusters are in polyhedral shape. In this paper, the Bond Energy (BE) model is generalized to account for the cohesive energy of metallic clusters by considering the contributions of interior, surface, edge and vertex atoms. Although the contributions of edge and vertex atoms can be neglected for larger clusters, it should not be neglected for these smaller than 1 nm. The generalized BE model can be used to study the structure stability, the melting thermodynamics etc of clusters with different shapes.更多还原