Density-functional study of the CO adsorption on the ferromagnetic fcc Co(001) film surface

Kód výsledku v 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>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Density-functional study of the CO adsorption on the ferromagnetic fcc Co(001) film surface

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Density-functional study of the CO adsorption on the ferromagnetic fcc Co(001) film surface

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2010

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Surface Science

ISSN

0039-6028

e-ISSN

—

Svazek periodika

604

Číslo periodika v rámci svazku

3-4

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

4

Strana od-do

—

Kód UT WoS článku

000274979000005

EID výsledku v databázi Scopus

—