Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 105, Issue 18, Pages 4018-4025Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp002302t
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Notwithstanding half a dozen theoretical publications, well-converged density-functional calculations, whether based on a local-density or generalized-gradient exchange-correlation potential, whether all-electron or employing pseudopotentials, underestimate CO's preference for low-coordination binding sites on Pt(111) and vicinals to it. For example, they imply that CO should prefer hollow- to atop-site adsorption on Pt(111), in apparent contradiction to a host of low-temperature experimental studies.
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