Modelling magnetism of C at O and B monovacancies in graphene

Handle URI:
http://hdl.handle.net/10754/563061
Title:
Modelling magnetism of C at O and B monovacancies in graphene
Authors:
Kaloni, Thaneshwor P.; Kahaly, M. Upadhyay; Faccio, Ricardo; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
The presence of defects can introduce important changes in the electronic structure of graphene, leading to phenomena such as C magnetism. In addition, vacancies are reactive and permit the incorporation of dopants. This paper discusses the electronic properties of defective graphene for O and B decoration. Phonon calculations allow us to address directly the stability of the systems under study. We show that it is possible to obtain magnetic solutions with and without dangling bonds, demonstrating that C magnetism can be achieved in the presence of B and O. © 2013 Elsevier Ltd. All rights reserved.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
Elsevier BV
Journal:
Carbon
Issue Date:
Nov-2013
DOI:
10.1016/j.carbon.2013.07.062
ARXIV:
arXiv:1311.3253
Type:
Article
ISSN:
00086223
Sponsors:
We thank KAUSTresearch computing for providing the computational resources used for this investigation. R. Faccio thanks the PEDECIBA, CSIC, and Agencia Nacional de Investigacion e Innovacion (ANII) Uruguayan organizations for financial support.
Additional Links:
http://arxiv.org/abs/arXiv:1311.3253v1
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorKaloni, Thaneshwor P.en
dc.contributor.authorKahaly, M. Upadhyayen
dc.contributor.authorFaccio, Ricardoen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T11:34:53Zen
dc.date.available2015-08-03T11:34:53Zen
dc.date.issued2013-11en
dc.identifier.issn00086223en
dc.identifier.doi10.1016/j.carbon.2013.07.062en
dc.identifier.urihttp://hdl.handle.net/10754/563061en
dc.description.abstractThe presence of defects can introduce important changes in the electronic structure of graphene, leading to phenomena such as C magnetism. In addition, vacancies are reactive and permit the incorporation of dopants. This paper discusses the electronic properties of defective graphene for O and B decoration. Phonon calculations allow us to address directly the stability of the systems under study. We show that it is possible to obtain magnetic solutions with and without dangling bonds, demonstrating that C magnetism can be achieved in the presence of B and O. © 2013 Elsevier Ltd. All rights reserved.en
dc.description.sponsorshipWe thank KAUSTresearch computing for providing the computational resources used for this investigation. R. Faccio thanks the PEDECIBA, CSIC, and Agencia Nacional de Investigacion e Innovacion (ANII) Uruguayan organizations for financial support.en
dc.publisherElsevier BVen
dc.relation.urlhttp://arxiv.org/abs/arXiv:1311.3253v1en
dc.titleModelling magnetism of C at O and B monovacancies in grapheneen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalCarbonen
dc.contributor.institutionCrystallography, Solid State and Materials Laboratory (Cryssmat-Lab), DETEMA, Universidad de la República, Gral. Flores 2124, Montevideo, Uruguayen
dc.contributor.institutionCentro NanoMat, Polo Tecnológico de Pando, Universidad de la República, Cno. Aparicio Saravia s/n, 91000 Pando, Canelones, Uruguayen
dc.identifier.arxividarXiv:1311.3253en
kaust.authorKaloni, Thaneshwor P.en
kaust.authorKahaly, M. Upadhyayen
kaust.authorSchwingenschlögl, Udoen
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