Abstract
The results of the theoretical investigation of the local structural changes and adsorption characteristics of the graphene (GP) surface in the presence of a vacancy + Auads adatom complex are presented. Based on the density functional theory (DFT), the adsorption properties of Auads at the surface of GP supercells containing 50 carbon atoms with vacancies ({text{GP}}leftlangle {{text{A}}{{{text{u}}}_{{{text{ads}}}}}} rightrangle ,{text{ G}}{{{text{P}}}_{{text{V}}}}leftlangle {{text{A}}{{{text{u}}}_{{{text{ads}}}}}} rightrangle ) are calculated. The most stable configuration of {text{G}}{{{text{P}}}_{{text{V}}}}leftlangle {{text{A}}{{{text{u}}}_{{{text{ads}}}}}} rightrangle supercells with a vacancy + Auads adatom complex is determined. The effect that an Auads adatom has on the band structure and local magnetic moment in {text{G}}{{{text{P}}}_{{text{V}}}}leftlangle {{text{A}}{{{text{u}}}_{{{text{ads}}}}}} rightrangle is calculated. The data are analyzed based on the equilibrium atomic configuration {text{G}}{{{text{P}}}_{{text{V}}}}leftlangle {{text{A}}{{{text{u}}}_{{{text{ads}}}}}} rightrangle , local density of electronic states, and spin polarization. The calculations are made using the exchange-correlation functional in a local electron-spin density approximation (LSDA).
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
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.