吸附
单层
材料科学
分子
磁矩
密度泛函理论
Atom(片上系统)
图层(电子)
物理化学
计算化学
纳米技术
化学
凝聚态物理
有机化学
物理
嵌入式系统
计算机科学
作者
Damian Wiśnios,A. Kiejna,J. Korecki
标识
DOI:10.1103/physrevb.92.155425
摘要
The adsorption of MgO molecules on a Fe(001) surface was studied using density functional theory (DFT) 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, non-oxidized 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 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 $\mu_{\rm B}$ for 1 ML of MgO.
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