Oxidation of monovacancies in graphene by oxygen molecules

Handle URI:
http://hdl.handle.net/10754/315755
Title:
Oxidation of monovacancies in graphene by oxygen molecules
Authors:
Kaloni, Thaneshwor P.; Cheng, Yingchun; Faccio, R.; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
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
Journal:
Journal of Materials Chemistry
Issue Date:
14-Oct-2011
DOI:
10.1039/c1jm12299a
Type:
Article
ISSN:
0959-9428; 1364-5501
Additional Links:
http://xlink.rsc.org/?DOI=c1jm12299a
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorKaloni, Thaneshwor P.en
dc.contributor.authorCheng, Yingchunen
dc.contributor.authorFaccio, R.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-04-13T12:45:34Z-
dc.date.available2014-04-13T12:45:34Z-
dc.date.issued2011-10-14en
dc.identifier.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.en
dc.identifier.issn0959-9428en
dc.identifier.issn1364-5501en
dc.identifier.doi10.1039/c1jm12299aen
dc.identifier.urihttp://hdl.handle.net/10754/315755en
dc.description.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.en
dc.language.isoenen
dc.publisherRoyal Society of Chemistryen
dc.relation.urlhttp://xlink.rsc.org/?DOI=c1jm12299aen
dc.rightsArchived with thanks to Journal of Materials Chemistryen
dc.titleOxidation of monovacancies in graphene by oxygen moleculesen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalJournal of Materials Chemistryen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionCrystallography, Solid State and Materials Laboratory (Cryssmat-Lab), Facultad de Química, Universidad de la República, Gral. Flores 2124, Montevideo, Uruguayen
dc.contributor.institutionCentro NanoMat, Facultad de Química, Universidad de la República, Cno. Aparicio Saravia s/n, 91000 Pando, Canelones, Uruguayen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorKaloni, Thaneshwor P.en
kaust.authorCheng, Yingchunen
kaust.authorSchwingenschlögl, Udoen
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