The Journal of Physical Chemistry B · 2004 · 12 citations · 11 references
Natural SciencesChemistryMaterials SciencePhysical ChemistrySurface ChemistrySurface ScienceAdsorption At InterfacesSurface AdsorptionSurface Chemistry Of SolidsSurface EnergeticsSurface PhysicsSurface ThermodynamicsAdsorbate - Surface InteractionsAdsorption EnergiesAdsorption GeometryAdsorption SitesMorse PotentialMorse TheorySurface Adsorption PhenomenaSurface Adsorption Sites
The adsorption of an O atom on the Cu (311) surface was studied with use of the five-parameter Morse potential (5-MP for short) of interaction between an adatom and metal surface cluster. For the first time, the data of adsorption sites, adsorption geometry, binding energy and eigenvibration, etc. for an O atom adsorbed on the Cu (311) surface are obtained in our calculation, and agree well with experimental results. An interesting competition between high coordinated adsorption sites is observed and the experimental argument that there are two types of adsorption sites for an O atom on the Cu (311) surface is confirmed by our calculation.
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