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Interface Oxygen Induced Internal Structures of Ultrathin MgO Islands Grown on Ag(100)

TLDR
In this article, the authors demonstrate that the fractal dark internal structure of MgO islands is due to the accumulation of oxygen at the interface interface of the islands, and that interfacial oxygen concentrates at the center of the island.
Abstract
When imaged by scanning tunneling microscopy (STM) at constant current under nontopographic conditions, nanosized MgO islands grown on Ag(100) may show a fractal dark internal structure and/or appear embedded in the surface. On the contrary, when imaged under topographic conditions, the same islands appear as nearly flat plateaus. Islands showing different contrast and a different contrast dependence on sample bias have been often reported in the literature, but a thorough explanation is still missing. Here we demonstrate, on the basis of of experimental data and computational results, that such structure is due to the accumulation of oxygen at the MgO islands–substrate interface. Interestingly, interfacial oxygen concentrates at the center of the islands.

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References
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
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Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

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Oxide ultra-thin films on metals: new materials for the design of supported metal catalysts

TL;DR: A critical review describes some illustrative examples, emphasizes the role of the interplay between theory and experiment, and relates some recent findings related to the possibility to control the charge state of a supported nanoparticle on an ultrathin oxide film.
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