Molecular Polarizability of Sc and C (Fullerene and Graphite) Clusters

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 Sc(n) and C(n) (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 Sc(n) 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) are more polarizable than what is inferred. Moreover, previous theoretical work yielded the same trend for Si(n), Ge(n) and Ga(n)As(m ) small clusters. The high polarizability of the Sc(n) clusters (PAPID) is attributed to arise from dangling bonds at the surface of the cluster.