X-ray emission spectroscopy and density functional study of CO/Fe(100)

Ogasawara, H. (author)

Nilsson, Anders (author): Stockholms universitet,Fysikum,Stanford Synchrotron Radiation Lightsource, USA

(creator_code:org_t)

AIP Publishing, 2012
2012
English.
In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 136:3

Related links:: https://urn.kb.se/re...; show more...; https://doi.org/10.1...; show less...

Abstract Subject headings

We report x-ray emission and absorption spectroscopy studies of the electronic structure of the pre-dissociative alpha(3) phase of CO bound at hollow sites of Fe(100) as well as of the on-top bound species in the high-coverage alpha(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 pi to pi* 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 alpha(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.

By the author/editor: Gladh, Jörgen; Öberg, Henrik; Li, Jibiao; Ljungberg, M. P.; Matsuda, A.; Ogasawara, H.; show more...; Nilsson, Anders; Pettersson, Lars ...; Öström, Henrik; show less...

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