TY - JOUR
T1 - Density functional study of the adsorption of CO on Fe(1 1 0)
AU - Stibor, Alexander
AU - Kresse, Georg
AU - Eichler, Andreas
AU - Hafner, Juergen
N1 - Zeitschrift: Surface Science
DOI: 10.1016/S0039-6028(02)01182-2
Coden: SUSCA
Affiliations: Institut für Materialphysik, Center for Computational Mat. Sci., Universität Wien, Sensengasse 8/12, A-1090 Wien, Austria
Adressen: Kresse, G.; Institut für Materialphysik; Center for Computational Mat. Sci.; Universität Wien; Sensengasse 8/12 A-1090 Wien, Austria; email: [email protected]
Import aus Scopus: 2-s2.0-0036608944
22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter)
22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter)
PY - 2002
Y1 - 2002
N2 - Density functional studies for the clean Fe(1 1 0) surface and for the adsorption of CO on Fe(1 1 0) at a half and a quarter monolayer CO coverage are reported. For the clean surface, we find only a modest surface relaxation and a modest increase of the magnetic moment of the first surface layer. At low CO coverage, CO adsorbs on top of Fe. But at half coverage, the density functional calculations predict that an off symmetry position between the hollow and bridge site results in the largest binding energy. Comparison of the vibrational frequencies with experiment however suggest, that the experimentally observed situation corresponds to atop adsorption at both coverage. Possible reasons for the discrepancy are discussed. © 2002 Elsevier Science B.V. All rights reserved.
AB - Density functional studies for the clean Fe(1 1 0) surface and for the adsorption of CO on Fe(1 1 0) at a half and a quarter monolayer CO coverage are reported. For the clean surface, we find only a modest surface relaxation and a modest increase of the magnetic moment of the first surface layer. At low CO coverage, CO adsorbs on top of Fe. But at half coverage, the density functional calculations predict that an off symmetry position between the hollow and bridge site results in the largest binding energy. Comparison of the vibrational frequencies with experiment however suggest, that the experimentally observed situation corresponds to atop adsorption at both coverage. Possible reasons for the discrepancy are discussed. © 2002 Elsevier Science B.V. All rights reserved.
U2 - 10.1016/S0039-6028(02)01182-2
DO - 10.1016/S0039-6028(02)01182-2
M3 - Meeting abstract/Conference paper
SN - 0039-6028
VL - 507-510
SP - 99
EP - 102
JO - Surface Science
JF - Surface Science
ER -