Theoretical Study of the Effect of an Fe Interlayer on the Formation of Graphene on Diamond (111) surface
(English)Manuscript (preprint) (Other academic)
The effect by a catalytic Fe interlayer on the formation of graphene onto a diamond (111) substrate, has been studied by using DFT calculations under perodict boundary conditions. With varying the Fe interlayer thickness from two to five atomic layers, geometry optimized diamond//Fe//graphene multilayer models were obtained. A general result was that the Fe atoms are ontop positioned on both the graphene carbon atoms and on the diamond carbon atoms. Moreover, both the interfacial diamond//Fe and Fe//graphene adhesion energies were calculated and compared. As a result, the interaction between graphene and the iron layer, which was indentified as of an electrostatic nature, was found to be weak (-12.3 to -10.5 kJ/mol per graphene C atom) and propotional to the thickness of the Fe layer. The thicker the Fe interlayer, the stronger was the adhesion energy. On the contary, the adhesion energy between the diamond substrate and the Fe layer was calculated as much stronger (-124.5 to -109.0 kJ/mol per diamond C atom), and following an inverse correlation. The thicker the Fe interlayer, the weaker is the interfacial adhesion energy. Calculations of electron density differences and partial Density of States (pDOS´s), will further support the results of a quantum size effect of the iron layer.
Graphitization, Graphene, Diamond (111), Fe catalysis, DFT
Research subject Chemistry with specialization in Materials Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-242879OAI: oai:DiVA.org:uu-242879DiVA: diva2:785301
FunderEU, FP7, Seventh Framework Programme, MATCON-238201