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).
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