Deposition dynamics of Na monomers and dimers on an Ar(0Â 0Â 1) substrate

We study deposition dynamics of Na and Na2 on an Ar substrate, both species neutral as well as charged. The system is modeled by a hierarchical approach describing the Na valence electrons by time-dependent density-functional theory while Na core, Ar atoms and their dynamical polarizability are treated by molecular dynamics. We explore effects of Na charge and initial kinetic energy of the impinging Na system. We find that neutral Na is captured into a loosely bound adsorbate state for sufficiently low impact energy. The charged monomers are more efficiently captured and the cation Na+ even penetrates the surface layer. For charged dimers, we come to different final configurations depending on the process, direct deposit of Na2+ as a whole, or sequential deposit. In any case, charge dramatically amplifies the excitation of the matrix, in particular at the side of the Ar dipoles. The presence of a charge also enhances the binding to the surface and favours accumulation of larger compounds.