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Oxidation of monovacancies in graphene by oxygen molecules.pdf
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ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2011-10-14Online Publication Date
2011-10-14Print Publication Date
2011Permanent link to this record
http://hdl.handle.net/10754/315755
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We 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.Citation
Kaloni 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.Publisher
Royal Society of Chemistry (RSC)Journal
Journal of Materials ChemistryAdditional Links
http://xlink.rsc.org/?DOI=c1jm12299aae974a485f413a2113503eed53cd6c53
10.1039/c1jm12299a