Investigation of Lin, H–Lin and O–Lin interactions in fcc(100) and fcc(110) surface symmetries by molecular dynamic simulation method Original Research Article

We have investigated the structure and energies of lithium microclusters containing 3–10 atoms in the fcc(100) and fcc(110) surface symmetries, and the interaction of an oxygen and hydrogen atom with these lithium microclusters for the on-top, open and bridge sites approaches. The calculations have been performed with molecular dynamics simulation methods (MDSM) at 1 K temperature and the results were compared with the literature.