Density-functional study of the CO adsorption on the ferromagnetic fcc Co(001) film surface

0341546 - ÚFCH JH 2011 RIV NL eng J - Journal Article
Pick, Štěpán
Density-functional study of the CO adsorption on the ferromagnetic fcc Co(001) film surface.
Surface Science. Roč. 604, 3-4 (2010), s. 265-268. ISSN 0039-6028. E-ISSN 1879-2758
Institutional research plan: CEZ:AV0Z40400503
Keywords : Density functional calculations * chemisorption * magnetic films
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.010, year: 2010

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.
Permanent Link: http://hdl.handle.net/11104/0184489