Study of the surface electronic structure of MgO bulk crystals and thin films

Ochs, D.; Maus‐Friedrichs, W.; Brause, M.; Günster, Jens; Kempter, V.; Puchin, V.E.; Shluger, Alexander L.; Kantorovich, Lev

doi:10.1016/0039-6028(96)00706-6

Cited by 116 publications

(74 citation statements)

References 48 publications

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“…Thus, the structure seen between 4 and 10 eV binding energy with respect to i F is due to the ionization of MgO valence band (VB) states with predominantly O(2p) character. Good agreement is found between the SDOS derived from MIES and the theoretical results [21]. The lower part of the MgO band gap, between the top of the VB and i F , as determined from Fig.…”

Section: Fig 1 Presents Mies Spectra Acquired Duringsupporting

confidence: 64%

“…As shown in previous MIES and UPS studies [20,21], the as-prepared MgO ®lms are very similar to MgO(1 0 0) single crystals with respect to their electronic structure.…”

Section: Experimental and Theoretical Approachsupporting

confidence: 50%

“…We con®ne the analysis of these spectra to binding energies smaller than 11 eV because larger energies may be aected by the emission of electrons backscattered from the bulk. As already discussed at length previously [21,25], MIES spectra taken from the MgO ®lm, prior to Mg exposure (bottom spectrum), are essentially the image of the MgO SDOS as seen in an Auger deexcitation (AD) process. Thus, the structure seen between 4 and 10 eV binding energy with respect to i F is due to the ionization of MgO valence band (VB) states with predominantly O(2p) character.…”

Section: Fig 1 Presents Mies Spectra Acquired Duringmentioning

confidence: 98%

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Mg clusters on MgO surfaces: characterization by MIES and electronic structure ab initio calculations

Kantorovich¹,

Shluger²,

Günster³

et al. 1999

Nuclear Instruments and Methods in Physics Research Section B:

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Section: Fig 1 Presents Mies Spectra Acquired Duringsupporting

confidence: 64%

“…As shown in previous MIES and UPS studies [20,21], the as-prepared MgO ®lms are very similar to MgO(1 0 0) single crystals with respect to their electronic structure.…”

Section: Experimental and Theoretical Approachsupporting

confidence: 50%

Section: Fig 1 Presents Mies Spectra Acquired Duringmentioning

confidence: 98%

See 1 more Smart Citation

Mg clusters on MgO surfaces: characterization by MIES and electronic structure ab initio calculations

Kantorovich¹,

Shluger²,

Günster³

et al. 1999

Nuclear Instruments and Methods in Physics Research Section B:

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“…This information can be useful for qualitative analysis of data collected in electron spectroscopy experiments. [59][60][61][62][63] As suggested earlier, 60 to attain the best agreement between calculated density of states and experimental UPS and MIES spectra for MgO, our DOS graphs were generated by smoothing of orbital energy levels with Gaussian functions having a width of 1.0 eV at half-maximum.…”

Section: Methodsmentioning

confidence: 99%

Theoretical Studies of Solid−Liquid Interfaces: Molecular Interactions at the MgO(001)−Water Interface

1998

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We have applied a novel theoretical and computational method called CECILIA (combined embedded cluster at the interface with liquid approach) to study adsorption of molecular water on the MgO(001) surface and its interface with water. The MgO(001) surface is modeled by a quantum cluster embedded in a field of pseudopotentials and point charges. The effects of an aqueous environment are included by placing a dielectric continuum in the region above the embedded cluster. Calculated geometry, energetics, and electronic spectra for adsorbed water are in good agreement with available experimental and theoretical data. In particular, many features of the interfacial structure and dynamics (McCarthy, M. I.; Schenter, G. K.; Scamehorn, C. A.; Nicholas, J. B. J. Phys. Chem. 1996, 100, 16989) are well-reproduced in our calculations. These results demonstrate the suitability of the CECILIA model for studying chemical processes at solid-liquid interfaces.

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“…Although these graphs do not take into account electron correlation effects, DOS information can be useful for qualitative analysis of data collected in surface characterization experiments. 37 …”

Section: Methodsmentioning

confidence: 99%

An ab Initio Study on the Oxidative Coupling of Methane over a Lithium-Doped MgO Catalyst: Surface Defects and Mechanism

1997

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We present a study on the catalytic cycle responsible for coupling of methane by molecular oxygen over a lithium-doped magnesium oxide catalyst. To elucidate the mechanism by which methyl radicals are produced and the active sites are regenerated, geometries and energies of relevant reaction intermediates were determined using an ab initio embedded cluster model. Our results suggest a new mechanism that requires only one active site and does not involve the energetically costly process of creating lattice vacancies. This mechanism is more consistent with the available experimental data than the Ito-Lunsford mechanism proposed earlier.

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Study of the surface electronic structure of MgO bulk crystals and thin films

Cited by 116 publications

References 48 publications

Mg clusters on MgO surfaces: characterization by MIES and electronic structure ab initio calculations

Mg clusters on MgO surfaces: characterization by MIES and electronic structure ab initio calculations

Theoretical Studies of Solid−Liquid Interfaces: Molecular Interactions at the MgO(001)−Water Interface

An ab Initio Study on the Oxidative Coupling of Methane over a Lithium-Doped MgO Catalyst: Surface Defects and Mechanism

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