First-principles study of the adsorption of MgO molecules on a clean Fe(001) surface

Abstract

The adsorption of MgO molecules on a Fe(001) surface was studied using density functional theory and projector augmented wave methods. The energetically most favored configurations for different adsorption sites considered were identified. The most preferable adsorption geometry is when the MgO molecules are parallel to the surface, with Mg in the interstitial site and O in on-top of the Fe atom. During the adsorption of subsequent MgO molecules in this geometry, a sharp, nonoxidized interface is formed between the MgO adlayer and Fe(001) surface. The adsorption of MgO perpendicular to the surface, with oxygen incorporated in the topmost Fe layer is less probable, but it may lead to the formation of the FeO layer when stabilized with an excess of oxygen atoms. Structural, electronic and magnetic properties of both interface types were examined for the MgO coverage from 1/9 to 1 monolayer (ML). Electronic and magnetic properties are sensitive to the MgO coverage. For lower coverage of MgO, clear hybridization between the Fe 3d and O 2p states is shown. The average magnetic moment of the surface Fe atoms is reduced with coverage, achieving 2.78 µB for 1 ML of MgO.

Formation of phenoxy-type Environmental Persistent Free Radicals (EPFRs) from dissociative adsorption of phenol on Cu/Fe and their partial oxides

“…Figure 5 (a) illustrated the PDOS of the free phenolic's O. In Figure 5b, the PDOS of a surface Fe atom exhibits to a large extent bulk PDOS and is in agreement with previous theoretical studies (Hensley et al, 2014;Wiśnios et al, 2015). The Fermi level is set at 0 eV.…”

Adsorption enhancement of a fatty acid on iron surface with Σ3(1 1 1) grain boundary

“…Currently, adsorption on iron surfaces are being actively studied theoretically with the use of quantum-mechanical modeling, which provides better understanding of such processes as oxidation [3,4], carburization [5], etc. [6,7,8]. Due to the advances in recent hardware and computational programs, it became possible to model a molecule interactions with iron surface [9,10,11], which is a step towards the understanding of interactions between an iron surface and a lubricant.…”

Gas adsorption effects on electronic and magnetic properties of triangular graphene antidot lattices

“…The adsorption energy, E ads , of a single gas molecule is calculated using the following formula [46]…”

“…where E GAL+molecule is the optimized energy of the GAL in the presence of adsorbed molecule, E GAL and E molecule are the optimized energies of the pristine GAL and the isolated molecule, respectively [46,47]. It is worth mentioning that our calculations are limited to zero temperature.…”