Journal
SURFACE SCIENCE
Volume 601, Issue 23, Pages 5571-5575Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2007.09.027
Keywords
density-functional calculations; chemisorption; magnetic films; cobalt; carbon monoxide
Categories
Ask authors/readers for more resources
The regular CO overlayers at coverage theta = 1/3 adsorbed on the (0001) surface of hcp Co and (111) surface of fcc Co are studied by first-principles density-functional theory with the exchange-correlation component in the PBE form. Adsorption in atop, bridge, and three-fold hcp or fcc position are considered. The adsorption energies, CO stretching frequencies, geometry, work function, and local magnetic moments are studied, and, when possible, compared with experimental or theoretical data. Particularly, we show that the recently proposed correction to adsorption energy of CO prefers correctly the atop adsorption site, whereas the remaining sites are almost degenerate in energy. The CO molecule lowers magnetization on neighbouring Co atoms, and the effect decreases with the adsorption site coordination. We show, however, that this trend is not the result of the different C-Co separation at different adsorption sites. A very small magnetic moment appears on CO that couples antiferromagnetically to Co. Most results are very similar for the Co(0001) and Co(111) surfaces. (c) 2007 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available