Abstract
The molecular orbital cluster model has been used to study the vibrations of CO interacting with metal surfaces. In all cases the equilibrium CO geometry is taken normal to the surface with C directly above a metal atom; SCF and correlated CI wave functions have been obtained. For CO/Cu(100), we have studied the C–O and Cu–C stretch modes. The C–O frequency ωe and effective charge e* have been analyzed in terms of σ and π contributions; the adsorption site metal π, 3dπ, and 4pπ, donation to CO 2π* contributes in a major way to e*. The ωe and e* for the C–O stretch have been compared for one metal atom–CO clusters of Cu, Ni, and Fe. The ωe decrease in the order Cu, Ni, and Fe; the e* increase in the same order. This is to be expected from the order of the metal dπ to CO 2π* donation and bonding which is Fe>Ni>Cu.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
