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CO chemisorption at metal surfaces and overlayers

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CO chemisorption at metal surfaces and overlayers

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by B. Hammer, Y. Morikawa and J. K. Nørskov

Phys. Rev. Lett. 76, 2141 (1996).

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Abstract

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A database of ab-initio calculations of the chemisorption energy of CO
over Ni(111), Cu(111), Ru(0001), Pd(111), Ag(111), Pt(111), Au(111),
Cu3Pt(111) and some metallic overlayer structures is presented. The
trends can be reproduced with a simple model describing the interaction
between the metal d states and the CO 2pi\* and 5sigma states,
renormalized by the metal sp continuum. Our model rationalizes the
results by Rodriguez and Goodman [Science 257, 897 (1992)] showing a
strong correlation between the CO chemisorption energy and the surface
core level shift.

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