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Title: The structure of carbon monoxide adsorbed on the NaCl(100) surface—A combined LEED and DFT-D/vdW-DF study

The structure of the first layer CO adsorbed on NaCl(100) is investigated experimentally by means of quantitative low-energy electron diffraction at 25 K, and theoretically by means of density functional theory. Consistent with earlier helium atom diffraction results, the monolayer structure has p(2×1) symmetry with a glide-plane along the longer axis of the unit cell. The structure analysis confirms the binding of CO via the carbon end to the NaCl(100) surface. The vertical distance of carbon above Na{sup +} is 2.58 ± 0.08 Å, in good agreement with geometry optimizations based on dispersion-corrected density functional theory, and 0.15 Å lower than predicted in calculations based on the nonlocal van der Waals density functional.
Authors:
;  [1]
  1. Chemisches Institut der Universität Magdeburg, Universitätsplatz 2, 39106 Magdeburg (Germany)
Publication Date:
OSTI Identifier:
22413281
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 21; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CARBON; CARBON MONOXIDE; DENSITY FUNCTIONAL METHOD; ELECTRON DIFFRACTION; HELIUM; SODIUM CHLORIDES; SODIUM IONS; VAN DER WAALS FORCES