A density functional study of small NixSn clusters with x=1–4

Results of a systematic study of the geometry, electronic structure, magnetic, and vibrational properties of small NixSn clusters, with x=1–4, within the framework of the density functional theory are presented in this work. Population analyses are used to investigate the effect of tin on the nickel atoms towards an understanding of the changes in the catalytic behavior observed in the bimetallic system when it is compared with pure nickel.