THEORETICAL-STUDIES ON SILICON CLUSTERS

This is a brief review of the theoretical studies which have been carried out to understand the nature of the structures, stabilities and fragmentation behavior of silicon clusters. For the small clusters Si2-Si10, accurate quantum chemical or local density functional calculations have been carried out. These studies have shown that the small clusters are more compact and considerably different from any structures which may be inferred from microcrystalline models based on the diamond lattice for silicon. Clusters containing 4, 6, 7 and 10 atoms have been identified as “magic numbers” for small silicon clusters and the ground state energetics of these clusters are consistent with the observations from recent photofragmentation and photoelectron experiments. Recent attempts to study larger silicon clusters including the efforts to derive accurate silicon-silicon interaction potentials are also described. © 1990, Taylor & Francis Group, LLC. All rights reserved.