Na clusters on metal supported Ar layers

We investigate from a theoretical perspective structure and dynamics of Na clusters on a surface built from Ar layers grown on a metal support. The system is modeled by a hierarchical quantum-mechanical/molecular-mechanical (QM/MM) approach treating the cluster electrons with time-dependent density-functional theory, the Ar atoms classically, and the metal support as a continuous dielectric medium. Caution has been taken to describe properly the dynamical polarizability of the Ar substrate. We study the effect of the Ar substrate and particularly of the metal support on the cluster structure and dynamics. The binding of Na6 and Na8 to the Ar surface is found to by very weak and the effect of the dielectric response of the metal (DRM) turns out to be negligible. The global properties of the optical response of the Na clusters are slightly changed by the Ar substrate and the DRM while the detailed spectral fragmentation depends sensitively on any change of the environment. The deposition dynamics of small Na clusters is crucially influenced by the mechanical hardness of the metal support while the DRM makes little effect. We also study the dependence on the number of Ar layers. For the first few layers (from two to four), the deposition dynamics changes dramatically with the number of layers. The results stabilize from six layers on upwards.