Adsorbate-adsorbate interactions and chemisorption at different coverage studied by accurate {\em ab initio} calculations: CO on transition metal surfaces

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dc.creatorMason, Sara E.
dc.creatorGrinberg, Ilya
dc.creatorRappe, Andrew M.
dc.date2005-12-28
dc.date.accessioned2026-07-07T06:53:43Z
dc.date.available2026-07-07T06:53:43Z
dc.descriptionWe use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to calculate the chemisorption energy for CO on a variety of transition metal surfaces for various adsorbate densities and patterns. We identify adsorbate through-space repulsion, bonding competition, and substrate-mediated electron delocalization as key factors determining preferred chemisorption patterns for different metal surfaces and adsorbate coverages. We discuss how the balance of these interactions, along with the inherent adsorption site preference on each metal surface, can explain observed CO adsorbate patterns at different coverages.
dc.description19 pages, 14 figures Replacement submitted to attempt to correct citations, which were not processed properly in original submission
dc.identifierhttps://arxiv.org/abs/cond-mat/0512672
dc.identifierhttp://arxiv.org/abs/cond-mat/0512672
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/105684
dc.subjectMaterials Science
dc.subjectOther Condensed Matter
dc.titleAdsorbate-adsorbate interactions and chemisorption at different coverage studied by accurate {\em ab initio} calculations: CO on transition metal surfaces
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