MgO/Ag(001) interface structure and STM images from first principles
Data(s) |
22/01/2010
22/01/2010
2004
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Resumo |
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. |
Formato |
8 p. application/pdf |
Identificador |
0163-1829 http://hdl.handle.net/2445/10820 518832 |
Idioma(s) |
eng |
Publicador |
The American Physical Society |
Relação |
Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.70.125428 Physical Review B, 2004, vol. 70, núm 12, p. 125428-1-125428-8 |
Direitos |
(c) The American Physical Society, 2004 info:eu-repo/semantics/openAccess |
Palavras-Chave | #Química de superfícies #Estructura electrònica #Òxids metàl·lics #Adherència #Teoria del funcional de densitat #Microscòpia electrònica #Surface chemistry #Electronic structure #Metallic oxides #Adhesion #Density functional theory #Electron microscopy |
Tipo |
info:eu-repo/semantics/article |