Abstract
By means of density functional theory we have undertaken a structural, electronic, and magnetic survey of the adsorption of the FexPty(x,y≤4) clusters on the MgO(001) surface under the generalized gradient approximation. We have tested different atomic adsorption geometries with the aim of scanning a wider range of adsorption sites in order to determine the preferential surface covering. 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, and the outermost species was moved to cover the surface. In general the unsupported clusters present higher intracluster energies than the adsorbed ones with an 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 increase in the Pt and O population at the expense of the lost Fe charge.
| Original language | English |
|---|---|
| Article number | 075420 |
| Number of pages | 8 |
| Journal | Physical Review B: Condensed Matter and Materials Physics |
| Volume | 91 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - 19 Feb 2015 |
Bibliographical note
9 pages, 5 figuresKeywords
- cond-mat.mtrl-sci