Adsorbate−Adsorbate Interactions and Chemisorption at Different Coverages Studied by Accurate ab initio Calculations: CO on Transition Metal Surfaces
Volume: 110, Issue: 8, Pages: 3816 - 3822
Published: Jan 31, 2006
Abstract
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies (Mason et al. Phys. Rev. B 2004, 69, 161401R) to calculate the chemisorption energy for CO on a variety of transition metal surfaces for various adsorbate densities and patterns. We identify adsorbate through-space repulsion, bonding competition, and substrate-mediated electron...
Paper Details
Title
Adsorbate−Adsorbate Interactions and Chemisorption at Different Coverages Studied by Accurate ab initio Calculations: CO on Transition Metal Surfaces
Published Date
Jan 31, 2006
Volume
110
Issue
8
Pages
3816 - 3822
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