Deposition of Na Clusters on MgO(001)

Details Deposition of Na Clusters on MgO(001) Deposition of Na Clusters on MgO(001)

2010-01-05

arxiv.org/abs/1001.0697v1

Phys. Rev. B 80 (2009) 195404

Physics

Condensed Matter

Other Condensed Matter

Scientific paper

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.

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