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• W1994589072 abstract "Ab initio slab simulations are performed for Ag adhesion to MgO and a-Al 2O3 (corundum) surfaces.We demonstrate that the point surface defects on MgO(001) surface increase markedly the adhesion energy and cause redistributio n of the electron density across the interface. The results for electron ( Fs° = O vacancy with two trapped electrons, i.e. x V O in Kroger-Vink notation) and hole ( Vs° = Mg vacancy with two holes trapped by nearest O 2- ions, i.e. x V Mg ) centers in the Ag atom adhesion at different surface covera ges are analyzed. For 1/4 Ag monolayer (ML) coverage, we observe small silver adhesion energies over O 2- and Mg 2+ ions on a regular MgO(001) substrate (0.23 and 0.22 eV per Ag atom, respectively), with negligible interfacial charge transfer towards metal atoms. However, for Ag atoms positioned over the point surface defects on the magnesia (001) substrate binding energies increase by more than an order of magnitude (7.6 and 12.7 eV, respectively) and are combined with a marked charge transfer (~1 e towards Ag atom over s F center and ~1.5 e towards nearest O 2- ions from Ag atom over s V center). We have studied also silver adhesion on both Al- and O-terminated corundum (0001) substrate surfaces. The latter case could be naturally considered as Ag adhesion on a defective Al-terminated corundum surface with external aluminium vacancies. The dependence of the adhesion energy on the interfacial distance has been analyzed for the two most favorable Ag adsorption positions and f or two metal coverages (a 1/3 ML of the Ag(111) plane and a full Ag(111) monolayer). An alogously to regular and defective magnesia substrate, two different termi nations (Al- and O-) give rise to qualitatively different results. In the former case the small adhesion energies per Ag atom (0.15- 0.25 eV for 1 ML and 0.40-0.55 eV for 1/3 ML) are accompanied by a minor interfacial charge transfer, indicating physisorption , which may be explained by a weak atomic polarization. In contrast, for O-terminated corundum, substantial adhesion energies per Ag atom (4.5-5 eV at 1 ML and 10.5 -12 eV at 1/3 ML) combined with a noticeable charge transfer from silver atoms towards the substrate (0.5-0.9 e) give a clear indications for a strong interfacial ion bonding." @default.
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• W1994589072 date "2003-08-01" @default.
• W1994589072 modified "2023-09-26" @default.
• W1994589072 title "Ab Initio Modelling of Metal Adhesion to Ceramics with Surface Defects" @default.
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• W1994589072 doi "https://doi.org/10.4028/www.scientific.net/ddf.218-220.67" @default.
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