title: X-ray emission spectroscopy and density functional study of CO/Fe(100).
abstract: We report x-ray emission and absorption spectroscopy studies of the electronic structure of the predissociative α(3) phase of CO bound at hollow sites of Fe(100) as well as of the on-top bound species in the high-coverage α(1) phase. The analysis is supported by density functional calculations of structures and spectra. The bonding of "lying down" CO in the hollow site is well described in terms of π to π∗ charge transfer made possible through bonding interaction also at the oxygen in the minority spin-channel. The on-top CO in the mixed, high-coverage α(1) phase is found to be tilted due to adsorbate-adsorbate interaction, but still with bonding mainly characteristic of "vertical" on-top adsorbed CO similar to other transition-metal surfaces.
authors.affiliation: Department of Physics, AlbaNova University Center, Stockholm University, SE-106 91 Stockholm, Sweden.
authors.forename: J
authors.initials: J
authors.lastname: Gladh
authors.forename: H
authors.initials: H
authors.lastname: Öberg
authors.forename: Jibiao
authors.initials: J
authors.lastname: Li
authors.forename: M P
authors.initials: MP
authors.lastname: Ljungberg
authors.forename: A
authors.initials: A
authors.lastname: Matsuda
authors.forename: H
authors.initials: H
authors.lastname: Ogasawara
authors.forename: A
authors.initials: A
authors.lastname: Nilsson
authors.forename: L G M
authors.initials: LG
authors.lastname: Pettersson
authors.forename: H
authors.initials: H
authors.lastname: Öström
mesh_terms: D002248:Carbon Monoxide / Q000737:chemistry*; D007501:Iron / Q000737:chemistry*; D011789:Quantum Theory; D013052:Spectrometry, X-Ray Emission
chemical_list: D002248:Carbon Monoxide; D007501:Iron