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

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 Na(6) and 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.     «

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 Na(6) and Na(8) at various impact energies. We analyze the dependence on cluster geometry, trends with impact energy, and energy balance. We compare the results wit...     »