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| Description
| - Uspořádané vrstvy CO s pokrytím 1/3 adsorbované na povrchu (0001) hcp Co a na povrchu (111) fcc Co jsou studovány metodou funkcionálu hustoty z prvních principů s výměnnou – korelační komponentou v PBE formě. Uvažuje se adsorpce ve vrcholové, můstkové a trojčetné hcp nebo fcc pozici. Jsou studovány adsorpční energie, CO valenční vibrace, geometrie, výstupní práce a lokální magnetické momenty a, pokud je to možné, jsou porovnány s experimentálními nebo teoretickými daty. Ukazujeme, že nedávno navržená oprava adsorpční energie CO preferuje správně adsorpci ve vrcholové pozici. Molekula CO snižuje magnetizaci sousedních atomů Co a tento efekt oslabuje s koordinací adsorpčního místa. Ukazujeme ale, že tento trend není výsledkem odlišné vzdálenosti C-Co na různých adsorpčních místech. (cs)
- The regular CO overlayers at coverage 1/3 adsorbed on the (0001) surface of hcp Co and (111) surface of fcc Co are studied by first-principles density-functional theory with the exchange-correlation component in the PBE form. Adsorption in atop, bridge and three-fold hcp or fcc position is considered. The adsorption energies, CO stretching frequencies, geometry, work function, and local magnetic moments are studied and, when possible, compared with experimental or theoretical data. Particularly, we show that the recently proposed correction to the adsorption energy of CO preferes correctly the atop adsorption site. The CO molecule lowers magnetization on neighbouring Co atoms, and the effect decreases with the adsorption-site coordination. We show, however, that this trend is not result of the different C-Co separation at different adsorption sites.
- The regular CO overlayers at coverage 1/3 adsorbed on the (0001) surface of hcp Co and (111) surface of fcc Co are studied by first-principles density-functional theory with the exchange-correlation component in the PBE form. Adsorption in atop, bridge and three-fold hcp or fcc position is considered. The adsorption energies, CO stretching frequencies, geometry, work function, and local magnetic moments are studied and, when possible, compared with experimental or theoretical data. Particularly, we show that the recently proposed correction to the adsorption energy of CO preferes correctly the atop adsorption site. The CO molecule lowers magnetization on neighbouring Co atoms, and the effect decreases with the adsorption-site coordination. We show, however, that this trend is not result of the different C-Co separation at different adsorption sites. (en)
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| Title
| - Density-functional study of the CO adsorption on ferromagnetic Co(0001) and Co(111) surfaces
- Density-functional study of the CO adsorption on ferromagnetic Co(0001) and Co(111) surfaces (en)
- Studie adsorpce CO na ferromagnetických površích Co(0001) a Co(111) metodou funkcionálu hustoty (cs)
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| skos:prefLabel
| - Density-functional study of the CO adsorption on ferromagnetic Co(0001) and Co(111) surfaces
- Density-functional study of the CO adsorption on ferromagnetic Co(0001) and Co(111) surfaces (en)
- Studie adsorpce CO na ferromagnetických površích Co(0001) a Co(111) metodou funkcionálu hustoty (cs)
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| skos:notation
| - RIV/61388955:_____/07:00091785!RIV08-AV0-61388955
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| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/07:00091785
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - density functional calculation; chemisorption; magnetic films (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
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| http://linked.open...n/vavai/riv/zamer
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| issn
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| number of pages
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| is http://linked.open...avai/riv/vysledek
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