KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Preprint Posting Date2013-11-13
Permanent link to this recordhttp://hdl.handle.net/10754/563061
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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.
SponsorsWe 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.