KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Computational Physics and Materials Science (CPMS)
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AbstractWe study the oxidation of monovacancies in graphene by oxygen molecules using first principles calculations. In particular, we address the local magnetic moments which develop at monovacancies and show that they remain intact when a molecule is adsorbed such that the dangling carbon bonds are not fully saturated. However, the lowest energy configuration does not maintain dangling bonds and is found to be semiconducting. Our data can explain the experimentally observed behavior of graphene under exposure to an oxygen plasma.
CitationKaloni TP, Cheng YC, Faccio R, Schwingenschlögl U (2011) Oxidation of monovacancies in graphene by oxygen molecules. J Mater Chem 21: 18284. doi:10.1039/c1jm12299a.
PublisherRoyal Society of Chemistry (RSC)
JournalJournal of Materials Chemistry