CO Chemisorption at Metal Surfaces and Overlayers
摘要：
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), Cu Pt(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 2πand 5 σ 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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DOI：
10.1103/PhysRevLett.76.2141
被引量：
年份：
1996
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