Density functional study of small Ni_<i>n</i> clusters, with <i>n</i>=2–6, 8, using the generalized gradient approximation

Abstract

Abstract Results of a systematic study of the geometry, electronic structure, magnetic, and vibrational properties of small nickel clusters Ni n , with n =2–6, 8, within the framework of the generalized gradient approximation of the density functional theory are presented in this work. Emphasis is on the increasing number of stable conformers found when the cluster size increases. Some discussion on how the lower vibrational frequencies could help in the experimental elucidation of the ground states is provided. Finally, a comparison between experimental and calculated average magnetic moments per atom is presented. © 2001 John Wiley &amp; Sons, Inc. Int J Quant Chem, 2001