Molecular polarizability of Sc and C (Fullerene and Graphite) clusters

A method (POLAR) for the calculation of the molecular polarizability < alph a > is presented. It uses the interacting induced dipoles polarization mode l. As an example, the method is applied to Sc-n and C-n (fullerene and one- shell graphite) model clusters. On varying the number of atoms, the cluster s show numbers indicative of particularly polarizable structures. The < alp ha > are compared with reference calculations (PAPID). In general, the Scn calculated (POLAR) and C-n computed (POLAR and PAPID) are less polarizable than what is inferred from the bulk. However, the Sc-n calculated (PAPID) a re more polarizable than what is inferred. Moreover, previous theoretical w ork yielded the same trend for Si-n, Ge-n and GanAsm Small clusters. The hi gh polarizability of the Sc-n clusters (PAPID) is attributed to arise from dangling bonds at the surface of the cluster.