Density functional study of small molybdenum clusters

Small molybdenum clusters up to the tetramer are investigated within the fr amework of the density functional theory. Both the geometry and the spin st ate are optimized for the dimer, trimer, and the tetramer. Moreover, all th ose calculations are followed by a vibrational analysis to discriminate bet ween real minima and saddle points on the potential energy surfaces. Severa l low-lying excited states are found to be stable after the vibrational ana lysis. Equilibrium geometries, electronic configurations, binding energies, magnetic moments, and harmonic frequencies of the stable conformers are re ported. (C) 2000 John Wiley & Sons, Inc.