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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

  • DOI - Digital Object Identifier

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

  • Czech description

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

Result continuities

  • Project

  • 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

  • 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

  • UT code for WoS article

    000274979000005

  • EID of the result in the Scopus database