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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 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Density-functional study of the CO adsorption on the ferromagnetic fcc Co(001) film surface Tvůrce(i) Pick, Štěpán (UFCH-W) Zdroj.dok. Surface Science. - : Elsevier - ISSN 0039-6028
Roč. 604, 3-4 (2010), s. 265-268Poč.str. 4 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova Density functional calculations ; chemisorption ; magnetic films Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000274979000005 DOI 10.1016/j.susc.2009.11.015 Anotace 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. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2011
Počet záznamů: 1