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|MgO/Ag(001) interface structure and STM images from first principles
|López, Núria (López Alonso)
|Química de superfícies
Teoria del funcional de densitat
Density functional theory
|The American Physical Society
|The interface of MgO/Ag(001) has been studied with density functional theory applied to slabs. We have found that regular MgO films show a small adhesion to the silver substrate, the binding can be increased in off-stoichiometric regimes, either by the presence of O vacancies at the oxide film or by a small excess of O atoms at the interface between the ceramic to the metal. By means of theoretical methods, the scanning tunneling microscopy signatures of these films is also analyzed in some detail. For defect free deposits containing 1 or 2 ML and at low voltages, tunnelling takes place from the surface Ag substrate, and at large positive voltages Mg atoms are imaged. If defects, oxygen vacancies, are present on the surface of the oxide they introduce much easier channels for tunnelling resulting in big protrusions and controlling the shape of the image, the extra O stored at the interface can also be detected for very thin films.
|Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.70.125428
|It is part of:
|Physical Review B, 2004, vol. 70, núm 12, p. 125428-1-125428-8
|Appears in Collections:
|Articles publicats en revistes (Ciència dels Materials i Química Física)
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