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Modelling magnetism of C at O and B monovacancies in graphene

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.

preprint2013arXivOpen access
T. P. KaloniM. Upadhyay KahalyR. FaccioU. Schwingenschlögl
cond-mat.mes-hall
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Open access4 authors1 topic
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T. P. KaloniM. Upadhyay KahalyR. FaccioU. Schwingenschlögl

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