Journal
APPLIED SURFACE SCIENCE
Volume 315, Issue -, Pages 252-260Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2014.07.131
Keywords
Iron surfaces; Electronic structure; Magnetic properties; Surface reconstruction; Selenium
Categories
Funding
- SGCyT-UNS
- PICT [1770]
- PIP-CONICET [114-200901-00272, 114-200901-00068]
- Grant MHES-MINCyT [SLO/11/07]
- CIC Buenos Aires Province
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Se adsorption on Fe(1 0 0) and (1 1 1) surfaces is examined using the density functional theory (DFT). Selenium is adsorbed in a distorted bridge on the (1 1 1) surface while in the (1 0 0) surface it prefers a 4-fold hollow site, with energies of -10.36 and -5.25 eV, respectively. Se adsorption results in surface reconstruction. There is some contraction in the case of the (1 0 0) plane for 114 and 112 ML coverage and some relaxation at 1 ML (4.5%). Contraction increases to 15% for the (1 1 1) plane at 1/4 ML. At a higher coverage, there is a non-regular movement of surface metal atoms, and there is almost no change at 1 ML. The magnetic moment for surface Fe atoms decreases with coverage. The most important changes are in the (1 0 0) plane, followed by the (1 1 0) and then the (1 1 1) planes with a reduction of 52%, 24% and 7% respectively. The density of states presents a contribution of Se states at -5.0 and -13.1 eV, when stabilized after adsorption. The Fe-Fe bond weakening is higher in the (1 0 0) plane. Fe-Se bonds are formed at the expense of the metallic bond. (C) 2014 Elsevier B.V. All rights reserved.
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