Počet záznamů: 1

Density-functional study of the methoxy intermediates at Cu(111), Cu(110) and Cu(001) surfaces

  1. 1.
    0346608 - UFCH-W 2011 RIV GB eng J - Článek v odborném periodiku
    Pick, Štěpán
    Density-functional study of the methoxy intermediates at Cu(111), Cu(110) and Cu(001) surfaces.
    Journal of Physics-Condensed Matter. Roč. 22, č. 39 (2010), s. 395002 ISSN 0953-8984
    Výzkumný záměr: CEZ:AV0Z40400503
    Klíčová slova: Cu surfaces * methoxy group CH3O- * physical chemistry
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.332, rok: 2010

    Although the geometry of the methoxy intermediates on copper surfaces has been investigated in a number of experimental and also in several theoretical papers, the situation remains controversial for the (110) and (001) surface orientations. In the present study, we perform density-functional calculations for the Cu(111), (110) and (001) surfaces. The stress is laid upon the models and ideas proposed in the literature. At the (111) face, the fcc three-fold adsorption site is found to be slightly more favourable than the hcp one. At the (110) surface, we predict the methoxy to adsorb close to the short-bridge site in a tilted geometry. Metastable long-bridge positions are less stable by more than 0.3 eV. Since for coverages up to θ = 0.5 the interaction between the methoxy groups is weak, we see no reason for the presence of two different adsorbed methoxy forms unless the copper surface is reconstructed.
    Trvalý link: http://hdl.handle.net/11104/0187592