Density functional calculations of Ni-5 and Ni-6 clusters

Density functional calculations on the electronic structure and magnetic pr operties of Ni-5 and Ni-6 clusters are presented in this work. The geometry and spin state of clusters are optimized for several starting symmetries. Moreover, those calculations are followed by a vibrational analysis to disc riminate between real minima and saddle-points on the potential energy surf ace of clusters. Equilibrium geometries, electronic configurations, binding energies, magnetic moments, and harmonic frequencies of stable Ni-5 and Ni -6 clusters are reported. (C) 1999 Elsevier Science B.V. All rights reserve d.