First principle study of the attachment of graphene onto non-doped and doped diamond (111)
2016 (English)In: Diamond and related materials, ISSN 0925-9635, E-ISSN 1879-0062, Vol. 66, 52-60 p.Article in journal (Refereed) Published
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 (2.47 Å). The binding energy was − 14.5 kJ/mol per Cgraphene atom. In comparison, the generalized gradient spin density approximation (GG(S)A) was found to predict a weaker (− 9.6 kJ/mol) interfacial bond at a distance of 3.10 Å. For the situation with B-, or N-, doped diamond, the optimized shorter diamond-graphene distance was found to be 3.01 and 3.24 Å, respectively. The corresponding adhesion energies per Cgraphene atom was − 9.9 kJ/mol (B-doping) and − 9.6 kJ/mol (N-doping), which are quite similar to the non-doped situation (− 9.6 kJ/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.
Place, publisher, year, edition, pages
2016. Vol. 66, 52-60 p.
Density functional theory; Epitaxial graphene; Diamond substrate; Charge transfer
Research subject Chemistry with specialization in Inorganic Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-283287DOI: 10.1016/j.diamond.2016.03.017ISI: 000379633000007OAI: oai:DiVA.org:uu-283287DiVA: diva2:918886
FunderSwedish Research Council, VR 2012-4107