A density functional study of the ionisation potentials and electron affinities of small NixSn clusters with x=1-4

The ionisation potentials and electron affinities of NinSn clusters, with n = 1-4, were investigated within the framework of the local spin density and the generalized gradient approximations of the density functional theory. The change in the geometric parameters of the ionized clusters after geometry and spin multiplicity optimisation is discussed. The electronic charge rearrangement undergone by the atoms in the clusters are also presented and discussed. Finally, a relationship is proposed among the ionisation processes under study and the possible catalytic activity of the NinSn clusters. (C) 2002 Elsevier Science B.V. All rights reserved.