Effects of vacancy and deformation on an Al atom adsorbed on graphene

First-principles calculations based on density functional theory are carried out to study the adsorption energy of monovacancy and deformation on an Al atom adsorbed on graphene. The bond length and Mulliken charge of an Al atom adsorbed on intrinsic and defected graphene systems are also analyzed. We find that an Al atom, sitting above the H site of intrinsic graphene, is in the most stable location. And the adsorption energy increases with increasing graphene coverage. In 1/32 Al/VC-gra and 1/8 Al/VC-gra Al—C covalent bonds are formed, and the Al—C ionic bonds are enhanced by the vacancy. For our calculations, vacancy and deformation both enhance the adsorption energy of an Al atom adsorbed on a graphene system, but vacancy is more effective. In a tensile system, a geometric distortion is induced in the adsorption structure when the tensile deformation is greater than 15%; in a compression system, the adsorption structure begins to distort from 5%. When the tensile and compressive deformations are greater than 10%, the compressive deformation is more effective than the tension deformation on an Al atom adsorbed on the graphene system. Especially, when the deformation is relatively small, a vacancy has a greater effect on the adsorption energy of an Al atom adsorbed on graphene.