Density functional studies of the COCu₁₈ system

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.