THE INFLUENCE OF ADDING ALUMINUM ATOMS ON PROPERTIES OF GRAPHENE SHEETS USING DFT

Abstract

The structural and electrical characteristics of a pure graphene sheet as well as the results of varying the quantity of aluminum (Al) atoms added are the main theoretical subjects of this work. The pure graphene structures were designed using the Gauss View 5.0.8 software. The Gaussian 09 package of programs' hybrid functional B3LYP-DFT was used to relax these structures. Total energy (E_T), the energy gap (E_g), and the highest occupied and lowest unoccupied molecular orbital (HOMO) and LUMO energies were all computed. The electronic characteristics of the pure graphene sheet are effectively affected by the addition of Al atoms.