Supported magnetic nanoclusters: Softlanding of Pd clusters on a MgO surface

TL;DR

This study uses spin-density-functional molecular dynamics to investigate how neutral Pd clusters of various sizes adsorb onto MgO surfaces, revealing retention of gas-phase structures and magnetic properties post-deposition.

Contribution

It demonstrates the softlanding process of Pd clusters on MgO surfaces and shows that clusters retain their structures and magnetic properties after adsorption.

Findings

Pd clusters are steered by F-centers on MgO surface.

Clusters with N=2-7 and 13 retain gas-phase structures.

Adsorbed clusters with N>3 remain magnetic.

Abstract

Low-energy deposition of neutral Pd_N clusters (N=2-7 and 13) on a MgO(001) surface F-center (FC) was studied by spin-density-functional molecular dynamics simulations. The incident clusters are steered by an attractive "funnel" created by the FC, resulting in adsorption of the cluster, with one of its atoms bonded atop of the FC. The deposited Pd_2-Pd_6 clusters retain their gas-phase structures, while for N>6 surface-commensurate isomers are energetically more favorable. Adsorbed clusters with N > 3 are found to remain magnetic at the surface.