Experimental and theoretical study of the MgO/Ag() interface

Giovanardi, C.; Bona, A. di; Moia, T.S; Valeri, Sergio; Pisani, Cesare; Sgroi, Mauro Francesco; Busso, Marco

doi:10.1016/s0039-6028(02)01319-5

Cited by 51 publications

(39 citation statements)

References 20 publications

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“…The calculated equilibrium MgO-metal distance depends naturally on the substrate metal, and the choice of 7 the exchange correlation functional. While PBE and RPBE functionals tend to exaggerate the MgO-metal distance 52 , the inclusion of van der Waals interactions reduces the MgO-Ag distance to 2.5Å 52 , which is in line with experiments 49,50 . For a single MgO layer calculations give 0.2 (0.1)Å rumpling (either cations or anions are closer to the metal surface) on a Mo(Ag) support 42,48 but already in a bilayer system rumpling drops substantially being only 0.1Å for the Mo support.…”

Section: Preparation and Properties Of Modified Simple Oxidessupporting

confidence: 82%

“…This is seen in calculated MgO-metal distances, which are shorter for MgO-Mo than for MgO-Ag systems 28,48 . The existing experimental data indicates that MgO-Ag distance varies between 2.37Å and 2.53Å [49][50][51] . The calculated equilibrium MgO-metal distance depends naturally on the substrate metal, and the choice of 7 the exchange correlation functional.…”

Section: Preparation and Properties Of Modified Simple Oxidesmentioning

confidence: 99%

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Tailoring oxide properties: An impact on adsorption characteristics of molecules and metals

Honkala

2014

Surface Science Reports

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Section: Preparation and Properties Of Modified Simple Oxidessupporting

confidence: 82%

Section: Preparation and Properties Of Modified Simple Oxidesmentioning

confidence: 99%

Tailoring oxide properties: An impact on adsorption characteristics of molecules and metals

Honkala

2014

Surface Science Reports

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“…29 Also experiments confirm that the O-top site is the most stable adsorption site on Ag substrates. 30 This vertical displacement can here be responsible for the tilted MgO planes determined from the diffraction data and shown in the model ͓Fig. 8͑e͒, only Mg atoms are represented͔.…”

Section: Discussionmentioning

confidence: 86%

Structure and morphology of thin MgO films on Mo(001)

et al. 2008

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Using a combination of reciprocal and real-space techniques, the structural evolution and its effect on the surface morphology is investigated for MgO films of 1-30 ML thickness epitaxially grown on Mo͑001͒. The strain induced by the mismatch with the substrate is relieved between 1 and 7 ML MgO due to the formation of an ordered network of interfacial misfit dislocations aligned along the MgO ͗110͘ directions, particularly evident after annealing the film at 1070 K. A dislocation periodicity of about 60 Å has been determined by means of grazing incidence x-ray diffraction. The dislocations induce a tilting of the surface that appears in electron diffraction along the ͗100͘ MgO directions for thin films and changes to ͗110͘ directions when the oxide thickness increases. Scanning tunneling microscopy ͑STM͒ shows the presence of a regular pattern on the surface below 7 ML thickness associated to the dislocation network. With increasing thickness, screw dislocations connected by nonpolar steps appear on the oxide surface. Thanks to the combination of different diffraction techniques and STM measurements, a comprehensive picture of the relaxation mechanisms in MgO films on Mo͑001͒ can be drawn.

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“…The interface distance MgO to Ag has been found to be 2.43± 0.02 by EXAFS, 32 2.53± 0.05 by GIXRD 14 and 2.39± 0.06 Å by LEED. 31 The latter authors also provide the values found in their calculations. They reported a distance of 2.39-2.55 Å for the monolayer and 2.46-2.55 Å for the bilayer with a second layer of atoms placed at 4.65 Å.…”

Section: A Geometry At the Interfacementioning

confidence: 86%

MgO∕Ag(001)interface structure and STM images from first principles

López

Valeri²

2004

Phys. Rev. B

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The interface of MgO / Ag͑001͒ 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.

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Experimental and theoretical study of the MgO/Ag() interface

Cited by 51 publications

References 20 publications

Tailoring oxide properties: An impact on adsorption characteristics of molecules and metals

Tailoring oxide properties: An impact on adsorption characteristics of molecules and metals

Structure and morphology of thin MgO films on Mo(001)

MgO∕Ag(001)interface structure and STM images from first principles

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