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• W1569702793 abstract "We address, by means of ab initio calculations, the origin of the correlation that has been observed experimentally between the chemisorption energy of CO on nanoscale Cu(001) supported films and quantum-size effects. The calculated chemisorption energy shows systematic oscillations, as a function of film thickness, with a periodicity corresponding to that of quantum-well states at $overline{ensuremath{Gamma}}$ crossing the Fermi energy. We explain this trend based on the oscillations, with film thickness, of the decay length on the vacuum side of the quantum-well states at the Fermi energy. Contrary to previous suggestions, we find that the actual oscillations with film thickness of the density of states per atom of the film at the Fermi energy cannot account for the observed trend in the chemisorption energy." @default.
• W1569702793 created "2016-06-24" @default.
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• W1569702793 date "2011-11-29" @default.
• W1569702793 modified "2023-10-01" @default.
• W1569702793 title "Quantum size effects on chemisorption properties: CO on ultrathin Cu films from first principles" @default.
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• W1569702793 doi "https://doi.org/10.1103/physrevb.84.205452" @default.
• W1569702793 hasPublicationYear "2011" @default.
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