Density functional study of small Ni-n clusters, with n=2-6, 8, using the generalized gradient approximation

Results of a systematic study of the geometry, electronic structure, magnet ic, and vibrational properties of small nickel clusters Ni-n, with n = 2-6, 8, within the framework of the generalized gradient approximation of the d ensity functional theory are presented in this work. Emphasis is on the inc reasing 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 compa rison between experimental and calculated average magnetic moments per atom is presented. (C) 2001 John Wiley & Sons, Inc.