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Abstract
A quantum mechanical technique based on the local density approximation has been used to predict the geometries, energetics and electronic structures of small clusters consisting of one to four pairs of atoms, (MX) n , n = 1-4. The materials modelled were NaF, NaCl, NaBr, MgO, AlN and Sic. Convergence, as a function of cluster size, towards values for the respective bulk materials is discussed in detail. The way in which a hole is accommodated in (MX) and (MX)2 clusters varies widely from material to material.