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arXiv 1605.03469cond-mat.mes-hall
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Coulomb charging energy of vacancy-induced states in graphene

Vladimir G. Miranda, Luis G. G. V. Dias da Silva, Caio H. Lewenkopf

英文摘要:

Vacancies in graphene have been proposed to give rise to $π$-like magnetism in carbon materials, a conjecture which has been supported by recent experimental evidence. A key element in this "vacancy magnetism" is the formation of magnetic moments in vacancy-induced electronic states. In this work we compute the charging energy $U$ of a single-vacancy generated localized state for bulk graphene and graphene ribbons. We use a tight-binding model to calculate the dependency of the charging energy $U$ on the amplitudes of the localized wave function on the graphene lattice sites. We show that for bulk graphene $U$ scales with the system size $L$ as $(\ln L)^{-2}$, confirming the predictions in the literature, based on heuristic arguments. In contrast, we find that for realistic system sizes $U$ is of the order of eV, a value that is orders of magnitude higher than the previously reported estimates. Finally, when edges are considered, we show that $U$ is very sensitive to the vacancy position with respect to the graphene flake boundaries. In the case of armchair nanoribbons, we find a strong enhancement of $U$ in certain vacancy positions as compared to the value for vacancies in bulk graphene.

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