DFT STUDY OF OXYGEN ADSORPTION ON THEBe-COVEREDMo(112) SURFACE

Tetyana V. Afanasieva, N. V. Petrova and I. N. Yakovkin ()
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Tetyana V. Afanasieva: National Taras Shevchenko University of Kyiv, Radiophysics Department, Volodymyrska 64, Kyiv 03033, Ukraine
N. V. Petrova: Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kyiv 03028, Ukraine
I. N. Yakovkin: Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kyiv 03028, Ukraine

Surface Review and Letters (SRL), 2015, vol. 22, issue 05, 1-8

Abstract: It has been shown that on both clean and (1 × 1)Be-coveredMo(112) surfaces, oxygen will readily dissociate without any noticeable barrier, and the presence ofBein the furrows facilitates rather than hinders the dissociation. TheO2molecules can also be adsorbed onBerows in several metastable configurations, which can be considered precursor states for the dissociation. TheOatoms will occupy bridge-on-row sites, which remain available for oxygen in presence of the (1 × 1)Bemonolayer, sinceBeatoms occupy adsorption sites in furrows. This structure ofBe–Omonolayer is metastable, such that theOatoms, being slightly shifted from symmetrical positions in bridge-on-row sites, tend to move towardsBeatoms and spontaneously formBe2Oor, at higher oxygen exposures,BeO, in agreement with recent AES studies of this system. The estimated gain in energy due toBeOformation on theMo(112) surface is 1.17 eV. At lower oxygen coverages, the formation ofBe2Ois more favorable (by 0.35 eV) than the configuration ofBeOwith some nonoxidizedBeadatoms on the surface.

Keywords: Oxygen; beryllium; adsorption; low-index transition metal surfaces; density functional calculations; dissociation; oxidation; 68.43.Bc; Fg; 68.43.Vx (search for similar items in EconPapers)
Date: 2015
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DOI: 10.1142/S0218625X15500596

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