Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/105130
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dc.contributor.authorHuang, Linen
dc.contributor.authorSk, Mahasin Alamen
dc.contributor.authorChen, Pengen
dc.contributor.authorLim, Kok Hwaen
dc.date.accessioned2014-09-15T06:02:00Zen
dc.date.accessioned2019-12-06T21:46:22Z-
dc.date.available2014-09-15T06:02:00Zen
dc.date.available2019-12-06T21:46:22Z-
dc.date.copyright2014en
dc.date.issued2014en
dc.identifier.citationHuang, L., Sk, M. A., Chen, P., & Lim, K. H. (2014). Band-gap manipulations of monolayer graphene by phenyl radical adsorptions : a density functional theory study. ChemPhysChem, 15(12), 2610-2617.en
dc.identifier.issn1439-4235en
dc.identifier.urihttps://hdl.handle.net/10356/105130-
dc.description.abstractPhenyl radical (Ph.) adsorption on monolayer graphene sheets is used to investigate the band-gap manipulation of graphene through density functional theory. Adsorption of a single Ph. on graphene breaks the aromatic π-bond and generates an unpaired electron, which is delocalized to the ortho or para position. Adsorption of a second radical at the ortho or para position saturates the radical by electron pairing and results in semiconducting graphene. Adsorption of a second radical at the ortho position (ortho–ortho pairing) is found to be more favorable than adsorption at the para position (ortho–para pairing), and the ortho–ortho pairing has stronger effects on band-gap opening compared with ortho–para pairing. Adsorption of even numbers of Ph. on graphene by ortho–ortho and ortho–para pairings, in general, increases the band gap. Our study shows promise of band-gap manipulation in monolayer graphene by Ph. adsorption, leading to potential wider applications of graphene.en
dc.language.isoenen
dc.relation.ispartofseriesChemPhysChemen
dc.rights© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.en
dc.subjectDRNTU::Science::Chemistry::Physical chemistryen
dc.titleBand-gap manipulations of monolayer graphene by phenyl radical adsorptions : a density functional theory studyen
dc.typeJournal Articleen
dc.contributor.schoolSchool of Chemical and Biomedical Engineeringen
dc.identifier.doi10.1002/cphc.201402133en
item.grantfulltextnone-
item.fulltextNo Fulltext-
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