Theoretical Study of the Attachment of Graphene onto Different Terminated Diamond (111)
(English)Article in journal (Refereed) Submitted
Density functional theory (DFT) calculations have in the present study been used to study the adhesion of a graphene monolayer onto a different (H-, F-, Oontop-, OH- and Obri-) terminated, or 2x1- reconstructed, diamond (111) surface. The generalized gradient spin density approximation (GG(S)A) with the semi-empirical dispersion corrections（PBE-TS）were used in the study of the Van-der-Waals interactions. There is a weaker interfacial bond (only of type Wan-der-Waals interaction) at a distance around 3 Å (from 2.68 to 3.36 Å) for the interfacial graphene//diamond systems in the present study. The H-terminated diamond (111) surface provided the largest interaction (smallest adsorption energy: -10.6 eV) with the graphene ad-layer and in contrast, the F adsorbates provided the smallest interaction (largest adsorption energy: -2.9 eV). For all situations in the present study, the graphene layer was found to remain its aromatic character. However, there is an observed electron transfer between the graphene adlayer and the H-, Oontop- , Obri-, or OH- terminated diamond substrates. Moreover, the Oontop-terminated diamond-supported graphene shows a finite band gap.
IdentifiersURN: urn:nbn:se:uu:diva-283404OAI: oai:DiVA.org:uu-283404DiVA: diva2:919010