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Article: First-principle study of magnetism induced by vacancies in graphene

TitleFirst-principle study of magnetism induced by vacancies in graphene
Authors
KeywordsA-carbon
First-principle study
Graphene sheets
Size and shape
Spin-polarized
Issue Date2011
PublisherSpringer Verlag. The Journal's web site is located at http://www.edpsciences.org/journal/index.cfm?edpsname=epjb
Citation
European Physical Journal B, 2011, v. 80 n. 3, p. 343-349 How to Cite?
AbstractSpin-polarized density functional theory has been used to study the effects of vacancy defects on the magnetic properties of graphene. Structural optimization shows that introducing a carbon vacancy cluster into a graphene sheet changes the spatial distribution of the neighbor atoms, particularly those located around the vacancy. From spin-polarized DOS and LPDOS calculations, we find that only vacancies containing unpaired electrons show magnetism. These results lead us to formulate a relation between the vacancy-induced magnetic moment and the size and shape of the vacancy clusters in graphene sheet. © 2011 EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg.
Persistent Identifierhttp://hdl.handle.net/10722/135366
ISSN
2015 Impact Factor: 1.223
2015 SCImago Journal Rankings: 0.524
ISI Accession Number ID
Funding AgencyGrant Number
National Natural Science Foundation of China (NSFC)60476047
Henan Science and Technology Innovation Talent Support Program2008HASTIT030
NSFC/RGCHKU705/07
Funding Information:

This research work has been supported by the National Natural Science Foundation of China (NSFC) under Grant No. 60476047 and Henan Science and Technology Innovation Talent Support Program (2008HASTIT030). MHX acknowledges the financial support from the NSFC/RGC joint research scheme (No. HKU705/07).

References

 

DC FieldValueLanguage
dc.contributor.authorDai, XQen_HK
dc.contributor.authorZhao, JHen_HK
dc.contributor.authorXie, MHen_HK
dc.contributor.authorTang, YNen_HK
dc.contributor.authorLi, YHen_HK
dc.contributor.authorZhao, Ben_HK
dc.date.accessioned2011-07-27T01:34:12Z-
dc.date.available2011-07-27T01:34:12Z-
dc.date.issued2011en_HK
dc.identifier.citationEuropean Physical Journal B, 2011, v. 80 n. 3, p. 343-349en_HK
dc.identifier.issn1434-6028en_HK
dc.identifier.urihttp://hdl.handle.net/10722/135366-
dc.description.abstractSpin-polarized density functional theory has been used to study the effects of vacancy defects on the magnetic properties of graphene. Structural optimization shows that introducing a carbon vacancy cluster into a graphene sheet changes the spatial distribution of the neighbor atoms, particularly those located around the vacancy. From spin-polarized DOS and LPDOS calculations, we find that only vacancies containing unpaired electrons show magnetism. These results lead us to formulate a relation between the vacancy-induced magnetic moment and the size and shape of the vacancy clusters in graphene sheet. © 2011 EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg.en_HK
dc.languageengen_US
dc.publisherSpringer Verlag. The Journal's web site is located at http://www.edpsciences.org/journal/index.cfm?edpsname=epjben_HK
dc.relation.ispartofEuropean Physical Journal Ben_HK
dc.rightsThe original publication is available at www.springerlink.comen_US
dc.subjectA-carbon-
dc.subjectFirst-principle study-
dc.subjectGraphene sheets-
dc.subjectSize and shape-
dc.subjectSpin-polarized-
dc.titleFirst-principle study of magnetism induced by vacancies in grapheneen_HK
dc.typeArticleen_HK
dc.identifier.emailXie, MH: mhxie@hku.hken_HK
dc.identifier.authorityXie, MH=rp00818en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1140/epjb/e2011-10955-xen_HK
dc.identifier.scopuseid_2-s2.0-79955807245en_HK
dc.identifier.hkuros186826en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-79955807245&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume80en_HK
dc.identifier.issue3en_HK
dc.identifier.spage343en_HK
dc.identifier.epage349en_HK
dc.identifier.isiWOS:000289576200008-
dc.publisher.placeGermanyen_HK
dc.identifier.scopusauthoridDai, XQ=7201696526en_HK
dc.identifier.scopusauthoridZhao, JH=37023650300en_HK
dc.identifier.scopusauthoridXie, MH=7202255416en_HK
dc.identifier.scopusauthoridTang, YN=36543432400en_HK
dc.identifier.scopusauthoridLi, YH=38561612500en_HK
dc.identifier.scopusauthoridZhao, B=19934548000en_HK
dc.identifier.citeulike9050556-

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