Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 629, Issue -, Pages 251-261Publisher
ELSEVIER
DOI: 10.1016/S0166-1280(03)00194-5
Keywords
chemisorption; clusters; density functional calculations; single crystal surfaces; vibrations of adsorbed molecules
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The density functional theory and the cluster model approach have been used to study the adsorption of the acetylene molecule on the (100) surface of copper. Five possible adsorption sites have been considered: parallel twofold bridge, perpendicular twofold bridge, threefold hollow, diagonal fourfold hollow and aligned fourfold hollow sites. For each case, optimized geometries have been calculated. Vibrational frequencies have been calculated for the two energetically most favored adsorption sites. The results show clearly that on the (100) surface of copper the acetylene molecule adsorbs preferably on a fourfold hollow site. These theoretical results are in good agreement with recent Scanning Tunneling Microscopy results. (C) 2003 Elsevier B.V. All rights reserved.
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