F and F+ centers on MgO/Ag(100) or MgO/Mo(100) ultrathin films: are they stable?

Giordano, Livia and Martinez, Umberto and Pacchioni, Gianfranco and Watkins, Matthew and Shluger, Alexander L. (2008) F and F+ centers on MgO/Ag(100) or MgO/Mo(100) ultrathin films: are they stable? The Journal of Physical Chemistry C, 112 (10). pp. 3857-3865. ISSN 1932-7447

Full content URL: http://pubs.acs.org/doi/full/10.1021/jp7108016

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F and F+ centers on MgO/Ag(100) or MgO/Mo(100) ultrathin films: are they stable?

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Abstract

Using density functional theory (DFT) calculations we have investigated the electronic structure and stability of diamagnetic F0 and paramagnetic F+ centers in perfect and stepped ultrathin MgO films on Ag(100) and Mo(100) supports. The results show that when the one-electron energy of an F0 defect state is very close to the metal Fermi level, like in MgO films on Ag(100), the doubly occupied F0 center is metastable and can transform spontaneously into the paramagnetic F+ center by losing one of its electrons to the metal support. The phenomenon is enhanced when the vacancy is closer to the interface or is located at a step edge. On the MgO/Mo(100) films, where the Fermi level is at higher energy, F0 centers are stable and do not show a tendency to transform into F+, but F+ centers are unstable and capture one electron from the Mo metal to generate the corresponding doubly occupied vacancy. © 2008 American Chemical Society.

Keywords:Electronic structure, Probability density function, Density functional theory (DFT) calculations, Density functional theory
Subjects:F Physical Sciences > F170 Physical Chemistry
Divisions:College of Science > School of Mathematics and Physics
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ID Code:17718
Deposited On:14 Aug 2015 09:38

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