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Metal film growth on regular and defective MgO(0 0 1) surface: A comparative ab initio simulation and thermodynamic study |
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| Authors: | David Fuks Eugene A Kotomin Donald E Ellis |
| Institution: | a Materials Engineering Department, Ben-Gurion University of the Negev, P.O. Box 653, Beer-Sheva, Israel b Institute for Solid State Physics, University of Latvia, Kengaraga 8, LV-1063 Riga, Latvia c Materials Research Center, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208, USA d European Commission Joint Research Centre, Institute for Transuranium Elements, D-76125 Karlsruhe, Germany |
| Abstract: | In order to understand the difference in metallic film growth modes on perfect and defective 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 Fs centers (neutral O 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. |
| Keywords: | Defective MgO substrate Ag and Cu adsorbates Ab initio calculations Statistical thermodynamics approach Metal film growth |
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