Ground state structures of Si n ( n=11–25) clusters

Abstract

Using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method based on single-parent evolution algorithm, we have investigated the geometric and electronic structures of neutral medium-sized Si n ( n=11–25) clusters. Some new isomers, which were not reported before, have been found. Some of them are essentially as stable as the corresponding ground state structures reported previously. Some of them are lower in energy than those reported before. Most of the most stable structures ( n=11–25) include a tricapped trigonal prism (TTP) at least. They would become prolate configurations as the atom number increases. Within the range of 11 to 25 atoms, the more compact cage-like geometries are not so stable as the prolate structures.