Stable structures of Ge n ( [formula omitted]) clusters

Abstract

Using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method, we have investigated the geometric and electronic structures of neutral medium-sized Ge n ( n = 21 – 25 ) clusters. We have obtained not only all the low energy structures reported previously, but also some new structures with larger binding energies. Our calculations suggest that all the lowest energy structures are the stacked prolate structures including a tricapped trigonal prism (TTP) subunit at least. The structural characteristic is similar to that of the ground-state structures for Si clusters. However, the most stable structures for Ge and Si clusters are obviously different in the range 21–25.