dynamics simulation methods

INITIO; SURFACEWe have investigated the structures and energies of lithium microclusters containing 3-10 atoms in the bcc(100) and bcc(110) surface symmetries, and the interaction of an oxygen atom and a hydrogen atom with these lithium microclusters for the on-top, open and bridge sites. Calculations have been performed with Molecular Dynamics Simulation Methods (MDSM) at 1 K temperature. (C) 2000 Elsevier Science Ltd. All rights reserved