Modelling magnetism of C at O and B monovacancies in graphene

Thaneshwor P. Kaloni; M. Upadhyay Kahaly; Ricardo Faccio; Udo Schwingenschlögl

doi:10.1016/j.carbon.2013.07.062

Modelling magnetism of C at O and B monovacancies in graphene

Thaneshwor P. Kaloni, M. Upadhyay Kahaly, Ricardo Faccio, Udo Schwingenschlögl

Research output: Contribution to journal › Article › peer-review

37 Scopus citations

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.

Original language	English (US)
Pages (from-to)	281-287
Number of pages	7
Journal	Carbon
Volume	64
DOIs	https://doi.org/10.1016/j.carbon.2013.07.062
State	Published - Nov 2013

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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.

ASJC Scopus subject areas

General Chemistry

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10.1016/j.carbon.2013.07.062

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title = "Modelling magnetism of C at O and B monovacancies in graphene",

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. {\textcopyright} 2013 Elsevier Ltd. All rights reserved.",

author = "Kaloni, {Thaneshwor P.} and Kahaly, {M. Upadhyay} and Ricardo Faccio and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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.",

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AU - Kaloni, Thaneshwor P.

AU - Kahaly, M. Upadhyay

AU - Faccio, Ricardo

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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.

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N2 - 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.

AB - 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.

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DO - 10.1016/j.carbon.2013.07.062

M3 - Article

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JF - Carbon

ER -

Modelling magnetism of C at O and B monovacancies in graphene

Abstract

Bibliographical note

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