Abstract
Adsorption of rare-gas atoms on a three layer model of Cu(111) surface was studied at the DFT level with two different functionals. The binding energy values increase from He to Ar, then decreases somewhat to Kr. For He, atop atom site seems most favourable, for others it is the bridge site. Bond distances change little from He to Kr, and for binding sites. Various other molecular parameters such as dipole moment, HOMO and LUMO energies, charges on various moieties, electronegativity and electrophilicity values are shown as function of adsorbate-metal distance. Density of states (DOS) plots also show effect of rare-gas atoms.
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: International Journal of Innovations in Biological and Chemical Sciences
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.
