Journal
PHYSICAL REVIEW B
Volume 82, Issue 4, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.045414
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Funding
- Office of Basic Energy Science of the U.S. Department of Energy [DOE-BES DEFG0207ER15919]
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The adsorption energies of simple atomic adsorbates are coverage dependent. We use density-functional theory to show that the coverage dependence is due to an adsorbate-induced modification of the surface d-band structure. We developed a simple model for predicting the d-band widths of clean and adsorbate-covered metallic surfaces using a tight-binding formalism. The new model can be used in conjunction with the d-band adsorption model to estimate adsorption energies as a function of coverage.
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