Elsevier

Surface Science

Volume 600, Issue 9, 1 May 2006, Pages L99-L104
Surface Science

Surface Science Letters
Metal film growth on regular and defective MgO(0 0 1) surface: A comparative ab initio simulation and thermodynamic study

https://doi.org/10.1016/j.susc.2006.02.014Get rights and content

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.

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Acknowledgements

This study was partly supported by the MRSEC program of the National Science Foundation (DMR-0076091) at the Materials Research Center of Northwestern University, Evanston, USA. The authors kindly thank A.M. Stoneham for fruitful discussions.

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