Deposition of Na Clusters on MgO(001)

TL;DR

This study models how small sodium clusters deposit on MgO(001) surfaces using a combined quantum and classical approach, analyzing impact energy effects and comparing with argon surfaces.

Contribution

It introduces a hierarchical QM/MM modeling method for sodium cluster deposition on MgO(001), integrating density functional theory with classical atom dynamics.

Findings

Cluster impact energy influences deposition outcomes.

Cluster geometry affects energy transfer during deposition.

Comparison shows different behaviors on MgO versus Ar surfaces.

Abstract

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.