Using the small Si cluster as a building block

Abstract

Assembly between Si4 clusters is calculated to search for the Si 8 cluster with the lowest energy. Tetrahedral Si4 cluster leads to a larger binding energy of the assembled Si8, compared with the rhombus Si4 cluster, although the latter is confirmed as the configuration with the lowest energy among the isomers of Si4. So the prediction of larger silicon clusters should involve the building blocks with the lowest energy as well as those are meta-stable. The binding energy of silicon clusters versus the number of building blocks shows a unique curve. Thus, using the binding energy of the building blocks to predict the energy evolution of larger silicon clusters is suggested as a new feasible scheme for the medium-sized silicon clusters. © 2010 IOP Publishing Ltd.