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Density-functional study of the CO adsorption on the ferromagnetic fcc Co(001) film surface
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SYSNO ASEP 0341546 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Density-functional study of the CO adsorption on the ferromagnetic fcc Co(001) film surface Author(s) Pick, Štěpán (UFCH-W) Source Title Surface Science. - : Elsevier - ISSN 0039-6028
Roč. 604, 3-4 (2010), s. 265-268Number of pages 4 s. Language eng - English Country NL - Netherlands Keywords Density functional calculations ; chemisorption ; magnetic films Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000274979000005 DOI 10.1016/j.susc.2009.11.015 Annotation Experimental results on CO adsorption at the thin fcc Co(0 0 1) films have been obtained recently [L. Tskipuri, R.A. Bartynski, Surf. Sci. 603 (2009) 802] whereas theoretical analysis of this system is not available. In the present paper, we consider regular p(2 x 2) and c(2 x 2) CO overlayers adsorbed in the atop, bridge or hollow sites above the five-layer ferromagnetic fcc Co(0 0 1) film deposited at the Cu(0 0 1) surface. By using first-principles density-functional calculations with the correlation-exchange functional in the PBE form, we calculate the CO relaxed geometries, adsorption energies, stretching CO vibrational frequencies, work function and local magnetic moments on and near CO. We consider also an empirical adsorption-energy correction that might reduce the well-known flaw of many density-functional forms when applied to CO. We show also that in this correction, instead of the previously used stretching vibration frequency also the C-O distance can be used. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2011
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