Atomic Geometry and Stability of Mono-, Di-, and Trivacancies in Graphene

概要

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Stability and atomic geometry of mono-, di-, and trivacancies in graphene sheets are studied by using first-principles calculations. We find that the atomic relaxation substantially contributes to the stability of the vacancies. The monovacancy is found to have a nonplanar structure, i.e., its symmetry is $C_{1h}$, while the ideal monovacancy has $D_{3h}$ symmetry. The divacancy is found to have a 5-8-5 membered ring structure. The trivacancy is also found to have two five membered rings. The energetics of these vacancies are not explained by the conventional dangling-bond counting model, which does not include lattice relaxation. Our calculations show that the divacancy is very stable and is thus expected to be detected under some experimental conditions.
Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
2006-08-15