Magnetism of single vacancies in rippled graphene

E.J.G. Santos, S. Riikonen, D. Sánchez-Portal, A. Ayuela

Research output: Contribution to journalArticlepeer-review


Using first-principles calculations, the dependence in the properties of the monovacancy of graphene under rippling controlled by an isotropic strain was determined, with a particular focus on spin moments. At zero strain, the vacancy shows a spin moment of 1.5 μB that increases to ∼2 μB when the graphene is in tension. The changes are more dramatic under compression in that the vacancy becomes nonmagnetic when graphene is compressed more than 2%. This transition is linked to the structural changes that occur around vacancies and is associated with formation of ripples. For compressions slightly greater than 3%, this rippling leads to formation of a heavily reconstructed vacancy structure consisting of two deformed hexagons and pentagons. Our results suggest that any magnetism induced by vacancies that occurs in graphene can be controlled by applying strain.
Original languageEnglish
JournalJournal of Physical Chemistry C
Publication statusPublished - 5 Apr 2012


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