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Accueil du site > Publications > Publications 2009 > Modeling of the deposition of Na Clusters on MgO(001)

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

M. Baer, P. M. Dinh, L. V. Moskaleva, P.-G. Reinhard, N. Roesch, and E. Suraud

par Mai Seve-Dinh - 20 novembre 2009

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 (QM/MM) 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.