Effects of the substrate on graphone magnetism: A density functional theory study

TitleEffects of the substrate on graphone magnetism: A density functional theory study
Publication TypeArticolo su Rivista peer-reviewed
Year of Publication2016
AuthorsBuonocore, F., A. Conte Mosca, and Lisi N.
JournalPhysica E: Low-Dimensional Systems and Nanostructures
Volume78
Pagination65-72
ISSN13869477
KeywordsCarbon Nanostructures, Charge transfer, Chemical bonds, Copper, Critical temperatures, Density functional theory, Density functional theory studies, Electron pairing, Electronic charges, Graphene, Magnetic semiconductors, Magnetic thin films, Magnetism, Mean field theory, Quartz, Quartz surfaces, Semiconductor structure, Total magnetization
Abstract

The magnetism of graphone, a single-side-hydrogenated graphene derivative, has been related to the localized and unpaired p-electrons associated with the unhydrogenated carbon atoms. In the present density functional theory study, the effects the adhesion to either Cu(111) or α-quartz (0001) surface on the magnetic properties of graphone have been investigated. The total magnetization of the graphone adsorbed to copper and quartz surface is reduced by four and two times, respectively, with respect to the isolated graphone. We have shown there is electronic charge transfer from surface towards three-fold coordinated C atoms of graphone, but the main role in the partial magnetism quenching is played by bond formation and the consequent electron pairing of p-electrons. The critical temperature has been investigated on the basis of the mean field theory to evaluate the stability of the magnetism at ordinary temperature. © 2015 Elsevier B.V. All rights reserved.

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URLhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84953432501&doi=10.1016%2fj.physe.2015.11.032&partnerID=40&md5=6a9142eabc8c3df5d665b9e0208f3653
DOI10.1016/j.physe.2015.11.032