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Formate adsorption and azimuthal orientation on Cu(100) from molecular orbital theory

Authors
Journal
Surface Science
0039-6028
Publisher
Elsevier
Publication Date
Volume
219
Identifiers
DOI: 10.1016/0039-6028(89)90199-4

Abstract

Abstract The most stable binding site and azimuthal orientation for formate species on Cu(100) has been investigated by using the semi-empirical atom superposition and electron delocalization molecular orbital calculations and a large cluster model for the surface. Chemisorption is most stable on the short-bridge site, where the carbon atom lies above the twofold-coordinated bridging site and the two oxygen atoms point towards the on-top sites of neighboring copper atoms, with the molecular plane perpendicular to the surface. These calculations support the most recent photoelectron diffraction investigation results regarding the binding site and orientation of the molecule on this surface.

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