期刊
SURFACE SCIENCE
卷 600, 期 9, 页码 L99-L104出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2006.02.014
关键词
defective MaO substrate; Ag and Cu adsorbates; ab initio calculations; statistical thermodynamics approach; metal film growth
In order to understand the difference in metallic film growth modes on perfect and defectiue oxide substrates, we have combined ab initio B3LYP periodic calculations on the slab models of the corresponding Me/MgO(0 0 1) interfaces (Me = Ag, Cu) with thermodynamic theory of solid solutions. For a defectless magnesia surface, we confirm the experimentally observed submonolayer growth of 3D metallic islands (Ag possesses a higher trend than Cu). Formation of F-s centers (neutral 0 vacancies) on the substrate markedly enhances metal atom adsorption as compared to physisorption over regular sites on a defect-free substrate. For the first time, we predict that the presence of these surface defects (beginning with concentrations of 5% for Cu and 22% for Ag) can stimulate the growth of uniform 2D metallic sublayers. (c) 2006 Elsevier B.V. All rights reserved.
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