Global Minimization of Molybdenum Clusters using Gupta and Sutton–Chen Potentials

Abstract

In this paper, the ground state geometries and energies of Mo N [Formula: see text] clusters have been investigated using both Gupta and Sutton–Chen potentials, combined with the molecular dynamics simulation quenching method. Based on the experimental value of the cohesive energy and lattice parameter, the parameters of the potentials have been fitted. With these potentials, majority of the obtained structures are identical in terms of point group and their energies are closely similar to each other. In addition, the binding energy, the most stable structures and equilibrium distance of the Mo 2 dimer, computed using the two potentials, are in good agreement with experimental ones and with other works using different methods.