Charging and hybridization in the finite cluster model

Abstract

Cluster wavefunctions which have appropriate hybridization and polarization lead to reasonable properties for the interaction of an adsorbate with a solid surface. However, for Al clusters, we find that the atomic charge distribution is not uniform. The finite cluster size leads to charges not representative for an extended system. This effect appears to be dependent on the particular material being studied; it does not occur in all cases. © 1983.