▎ 摘　　要

Possibility of improving the adhesion at graphene/Al interfaces has been investigated by predicting interactions between monolayer graphene and Al (111) plane using first principles simulations. For the property modifications, either Ni atoms were adsorbed on one side of the graphene or the graphene is substitutionally doped with B. It was predicted that the adatoms or dopants modify local electronic or orbital structure, which subsequently promotes the bonding between the graphene and Al at local level thereby improving the bond strength at the interface. While improvement of interfacial properties was expected with the surface modification by a foreign element adsorption or substitutional doping of the graphene, low-concentration substitutional doping was predicted to be more effective in achieving improved adhesive properties of the graphene/Al nanointerface.