Geometric structure and chemical bonding of acetylene adsorbed on Cu(110)
2004 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 565, no 2-3, 206-222 p.Article in journal (Refereed) Published
The chemical bonding and geometric structure of acetylene adsorbed on Cu(I 10) is analyzed using X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS) and X-ray emission spectroscopy (XES) in combination with density functional theory (DFT) total energy geometry optimizations and spectral calculations. XPS reveals two different adsorbed species at liquid nitrogen temperature. The molecular alignment is deduced from angle-resolved XAS, revealing that in one site the molecules are aligned with the C-C axis along the [0 0 1] direction and in the other site with an average angle of 35degrees to the Cu rows. The position of the shape resonance is used to deduce a C-C bond length of 1.35 Angstrom, which is close to the values obtained from the DFT geometry optimizations. XES reveals strong sigma-pi mixing and new occupied states close to the Fermi level, originating from the out-of-plane pi* orbital, which becomes occupied upon adsorption in agreement with the Dewar-Chatt-Duncanson model of the bonding.
Place, publisher, year, edition, pages
2004. Vol. 565, no 2-3, 206-222 p.
alkynes, copper, carbon, chemisorption, X-ray photoelectron spectroscopy, X-ray absorption spectroscopy
IdentifiersURN: urn:nbn:se:kth:diva-40578DOI: 10.1016/j.susc.2004.07.012ISI: 000223878100014ScopusID: 2-s2.0-4444298049OAI: oai:DiVA.org:kth-40578DiVA: diva2:441520
QC 201109162011-09-162011-09-162011-09-16Bibliographically approved