Density-functional study of the CO adsorption on the ferromagnetic fcc Co(001) film surface
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F10%3A00341546" target="_blank" >RIV/61388955:_____/10:00341546 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Density-functional study of the CO adsorption on the ferromagnetic fcc Co(001) film surface
Original language description
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 correctionthat 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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Surface Science
ISSN
0039-6028
e-ISSN
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Volume of the periodical
604
Issue of the periodical within the volume
3-4
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
4
Pages from-to
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UT code for WoS article
000274979000005
EID of the result in the Scopus database
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