Molecular polarizability of Sc and C (fullerene and graphite) clusters

Abstract

A method (POLAR) for the calculation of the molecular polarizability 〈α〉 is presented. It uses the interacting induced dipoles polarization model. As an example, the method is applied to Scn and Cn (fullerene and one-shell graphite) model clusters. On varying the number of atoms, the clusters show numbers indicative of particularly polarizable structures. The 〈α〉 are compared with reference calculations (PAPID). In general, the Scn calculated (POLAR) and Cn computed (POLAR and PAPID) are less polarizable than what is inferred from the bulk. However, the Scn calculated (PAPID) are more polarizable than what is inferred. Moreover, previous theoretical work yielded the same trend for Sin, Gen and GanAs m small clusters. The high polarizability of the Scn clusters (PAPID) is attributed to arise from dangling bonds at the surface of the cluster.