Interaction potential of FePt with the MgO(001) surface

TL;DR

This study uses density functional theory to analyze how small FePt clusters interact with the MgO(001) surface, revealing their surface-wetting behavior, binding mechanisms, and effects on magnetic properties.

Contribution

It provides a detailed computational analysis of FePt cluster adsorption on MgO(001), including preferred geometries, electronic interactions, and magnetic changes, which was not previously characterized.

Findings

FePt clusters prefer to wet the MgO surface.

Adsorption increases binding energy when Fe or Pt atoms are on top of O.

Supported clusters show a slight reduction in magnetic moment.

Abstract

By means of density functional theory we have undertaken a structural, electronic and magnetic survey of the adsorption of the Fe_xPt_y(x,y=<4) clusters on MgO (001) surface under the generalized gradient approximation. We have tested different atomic adsorption geometries with the aim of scan a wider range of adsorption sites in order to determine the preferential surface covering. Our main conclusion in this respect is that the FePt wets the surface. The intracluster (before and after the adsorption) and cluster-to-surface binding mechanisms were investigated via the adsorption energy, charge transfer, density of states and hybridization analysis. The adsorption energy values increased for those geometries in which keeping the Fe or Pt atom @top-O, the outermost species was moved to cover the surface. In general the unsupported clusters present higher intracluster energies than the adsorbed ones being the average difference of 1.5 eV. In this regard there was a small reduction in the net magnetic moment of the supported clusters due to an internal and external rearrangement of the spin-up/-down charge. Furthermore, a complex and subtle charge transfer between different species takes place having an increasing the Pt and O population at the expense of the lost Fe charge.