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首页> 外文期刊>Japanese Journal of Applied Physics. Part 1, Regular Papers, Brief Communications & Review Papers >Atomic Geometry and Stability of Mono-, Di-, and Trivacancies in Graphene
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Atomic Geometry and Stability of Mono-, Di-, and Trivacancies in Graphene

机译：石墨烯中单，双和三空位的原子几何和稳定性

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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.
机译：使用第一性原理计算研究了石墨烯片中单，双和三空位的稳定性和原子几何。我们发现原子弛豫实质上有助于空位的稳定性。发现单空位具有非平面结构，即，其对称性为C_（1h），而理想的单空位具有D_（3h）对称性。发现该空位具有5-8-5元环结构。三空位也被发现有两个五元环。传统的悬空键计数模型不解释这些空位的能量，该模型不包括晶格弛豫。我们的计算表明，空位非常稳定，因此有望在某些实验条件下被检测到。

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