SCHEDULED MAINTENANCE
Cluster structures and stabilities from solid-state potentials. Application to silicon clusters
Abstract
An empirical potential-energy function comprising two- and three-body terms, whose parameters have been determined from the properties of solid silicon, is used to study the structures and energies of silicon microclusters. For small clusters, densely packed (non-diamond) structures are found which are in broad agreement with ab initio calculations. For larger clusters, optimisations starting from fragments of the cubic bulk solids indicate that close-packed structures are favoured initially and that diamond structures become relatively more stable only for clusters of well above 100 atoms.
Please wait while we load your content...
