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Density-functional study of the methoxy intermediates at Cu(111), Cu(110) and Cu(001) surfaces
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SYSNO ASEP 0346608 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 methoxy intermediates at Cu(111), Cu(110) and Cu(001) surfaces Tvůrce(i) Pick, Štěpán (UFCH-W) Zdroj.dok. Journal of Physics-Condensed Matter. - : Institute of Physics Publishing - ISSN 0953-8984
Roč. 22, č. 39 (2010), s. 395002Poč.str. 7 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova Cu surfaces ; methoxy group CH3O- ; physical chemistry Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000281958500004 DOI 10.1088/0953-8984/22/39/395002 Anotace 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. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2011
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