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• W1654405598 startingPage "1075" @default.
• W1654405598 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." @default.
• W1654405598 created "2016-06-24" @default.
• W1654405598 creator A5026742233 @default.
• W1654405598 creator A5054993952 @default.
• W1654405598 date "2005-03-20" @default.
• W1654405598 modified "2023-09-27" @default.
• W1654405598 title "Density functional studies of the COCu₁₈system" @default.
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• W1654405598 doi "https://doi.org/10.1080/00268970412331332998" @default.
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