Investigation of Lin, O–Lin and H–Lin interactions by molecular dynamics simulation methods Original Research Article

We 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.