A density functional study of small nickel clusters

Abstract

Small nickel clusters up to the tetramer are investigated within the framework of the local spin density functional theory. Several competitive states are studied for the dimer. Both the geometry and the spin state are optimized for several starting symmetries in the case of the trimer and the tetramer. Moreover, all those calculations are followed by a vibrational analysis in order to discriminate between real minima and saddle points on the potential energy surface. It is found that Jahn–Teller deformations play an important role in determining transition-metal cluster geometries. Equilibrium geometries, electronic configurations, binding energies, magnetic moments, and harmonic frequencies are reported in this work. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 693–701, 1998