Chemical Physics Letters, Vol.365, No.5-6, 530-535, 2002
Dissociation of N-2 on ruthenium using an embedded diatoms in molecules potential
We construct an analytical potential energy surface for the interaction of molecular nitrogen on a ruthenium surface using the embedded diatomics in molecules method. The potential parameters are obtained by fitting to a set of density functional theory data. The potential energy surface is used along with the quantum dressed classical mechanics method to calculate the probability of dissociation at thermal energies. (C) 2002 Elsevier Science B.V. All rights reserved.