Adsorbate-adsorbate interactions and chemisorption at different coverage studied by accurate {\em ab initio} calculations: CO on transition metal surfaces

Details Adsorbate-adsorbate interactions and chemisorption at different coverage studied by accurate {\em ab initio} calculations: CO on transition metal surfaces Adsorbate-adsorbate interactions and chemisorption at different coverage studied by accurate {\em ab initio} calculations: CO on transition metal surfaces

2005-12-28

arxiv.org/abs/cond-mat/0512672v1

Physics

Condensed Matter

Materials Science

19 pages, 14 figures Replacement submitted to attempt to correct citations, which were not processed properly in original subm

Scientific paper

We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} 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 delocalization as key factors determining preferred chemisorption patterns for different metal surfaces and adsorbate coverages. We discuss how the balance of these interactions, along with the inherent adsorption site preference on each metal surface, can explain observed CO adsorbate patterns at different coverages.

Affiliated with

Also associated with

No associations

Rating

Adsorbate-adsorbate interactions and chemisorption at different coverage studied by accurate {\em ab initio} calculations: CO on transition metal surfaces does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Adsorbate-adsorbate interactions and chemisorption at different coverage studied by accurate {\em ab initio} calculations: CO on transition metal surfaces, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Adsorbate-adsorbate interactions and chemisorption at different coverage studied by accurate {\em ab initio} calculations: CO on transition metal surfaces will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-668908