화학공학소재연구정보센터
Chemical Physics Letters, Vol.471, No.1-3, 136-142, 2009
Is the LEPS potential accurate enough to investigate the dissociation of diatomic molecules on surfaces?
Potential energy surface accuracy is one key issue within the framework of dynamics simulation of gas-surface reactions. Regarding dissociative adsorption of diatomic molecules, the analytical periodic LEPS function hardly reproduces all the intricate structures of the diatom-surface interaction. In this work, we propose an extended version of the standard periodic LEPS including: (i) the implementation of surface-site-dependent Sato parameters, (ii) the addition of Gaussian functions representing entrance channel barriers. This flexible periodic LEPS potential is shown to lead to reliable predictions of the N-2 dissociative adsorption probability on W(100). (C) 2009 Elsevier B.V. All rights reserved.