Metal-doped germanium clusters MGe(n)s at the sizes of n = 12 and 10: divergence of growth patterns from the MSin clusters

摘要

Structural and electronic properties of the metal-doped germanium clusters MGenS (M = Hf, W, Os, Ni, and Zn) in the sizes of n = 12 and 10 are investigated via density functional theory calculations based on the hybrid exchange-correlation energy. Their growth patterns are found different from those of the MSin clusters although the pure Ge-n and Si, clusters have identical geometries in the two sizes. The MGe12 (M = W and Os) and ZnGe12 clusters, with an endohedral distorted hexagonal prismatic and an endohedral perfect icosahedral structure, respectively, show higher chemical stability among these checked MGen clusters. This makes them attractive for cluster-assembled materials. (C) 2003 Elsevier Science B.V. All rights reserved. [References: 16]