Modeling of the deposition of Na Clusters on MgO(001)

Abstract

We investigate the dynamics of deposition of small Na clusters on MgO(001) surface. A hierarchical modeling is used combining quantum mechanical with molecular mechanical description. Full time-dependent density-functional theory is used for the cluster electrons while the substrate atoms are treated at a classical level. We consider ${\text{Na}}_{6}$ and ${\text{Na}}_{8}$ at various impact energies. We analyze the dependence on cluster geometry, trends with impact energy, and energy balance. We compare the results with deposit on the much softer Ar(001) surface.