Abstract
The adsorption of adatom S on the unreconstructed Ir(1 0 0) surface is studied using projector-augmented-wave method based on density-functional theory. It is confirmed that S energetically favors the fourfold hollow site for both the p(2 × 2) and c(2 × 2) phases. The optimized geometries are in reasonable agreement with the LEED results. Also, vibrational frequencies, work-function change and density of states are presented for adatom S in the hollow site.
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 callDisclaimer: 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.
