Density functional theory studies of correlations between structure, binding energy, and dipole polarizability in Si 9 and Si 12

Abstract

Two medium-size silicon clusters, namely, Si 9 and Si 12, have been used as model systems to investigate the correlations between structure, stability, and the static dipole polarizability by theoretical methods. Results show that polarizability correlates with the standard deviation of the atomic distances, and that the binding energy correlates with both the averaged atomic distance and the number of Si–Si bonds formed in the particular cluster. These correlations are significant, since they allow predictions of certain physical properties, i.e., dipole polarizability and stability, based solely on the structural information of the cluster.