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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 103, 2005 - Issue 6-8: A Special Issue in Honour of Professor Nicholas C. Handy
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Original Articles

Density functional studies of the COCu18 system

Stephen Hervé
&
Roberto Marquardt *View further author information
Pages 1075-1082 | Received 13 Sep 2004, Accepted 29 Oct 2004, Published online: 21 Feb 2007
 
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Abstract

Potential energy functions for the adsorption process CO(g) → CO(ads)/Cu(100) are investigated for the two perpendicular CO-substrate geometries. A Cu18 cluster model is used to represent the metal surface. Results from density functional theory using several density functionals are discussed and compared to results from traditional ab initio calculations. The TH3 functional developed by Handy and Tozer is found to be particularly well adapted for the derivation of qualitatively correct potential energy curves.

Notes

Dedicated to Professor Nicholas Handy.

Additional information

Notes on contributors

Roberto Marquardt *

Dedicated to Professor Nicholas Handy.

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