Density functional theory calculations of small ZnmSn clusters

We have investigated the structural and electronic properties of isolated n eutral ZnmSn clusters for m + n less than or equal to 4 by performing densi ty functional theory calculations at B3LYP level. We have obtained the opti mum geometries, the electronic structures, and the possible dissociation ch annels of the clusters considered. (C) 2001 Elsevier Science B.V. All right s reserved.