First principle study of the attachment of graphene onto non-doped and doped diamond (111)

Abstract

Density function theory (DFT) calculations have in the present study been used to study the adhesion of a graphene monolayer onto a non-, B-, or N-doped diamond (111) surface. Semiempirical dispersion corrections were used to take the Van-der-Waals corrections into consideration. In case of non-doped diamond as a substrate, DFT calculations (based on the local density approximation (LDA)) have shown a strong binding between graphene and the diamond (111) surface at a shorter distance (2.47Å). The binding energy was −14.5kJ/mol per Cgraphene atom. In comparison, the generalized gradient spin density approximation (GG(S)A) was found to predict a weaker (−9.6kJ/mol) interfacial bond at a distance of 3.10Å. For the situation with B-, or N-, doped diamond, the optimized shorter diamond-graphene distance was found to be 3.01 and 3.24Å, respectively. The corresponding adhesion energies per Cgraphene atom was −9.9kJ/mol (B-doping) and −9.6kJ/mol (N-doping), which are quite similar to the non-doped situation (−9.6kJ/mol). For all situations in the present study, the graphene layer was found to remain its aromatic character. However, a minor charge transfer was observed to take place from the graphene adlayer towards the non-doped and doped diamond (111) substrates.