AB-INITIO CALCULATIONS OF SMALL CDXSY AND ZNXSY (X,Y-LESS-THAN-OR-EQUAL-TO-6) CLUSTERS

A few small clusters of the general content CdxSy and ZnxSy are calcul ated by ab initio RHF MO LCAO method in the all-electron bases. CdS-ba sed clusters reveal the electronic structure which can be considered a s semiconducting CdS with big quantum size effect. Properties of the c lusters obtained from the calculations (effective charges, energy leve l, binding energy, equilibrium geometries) are rather different for Cd S- and ZnS-based clusters. (C) 1998 Elsevier Science Ltd. All rights r eserved.