Atomic Geometry and Stability of Mono-, Di-, and Trivacancies in Graphene
Atomic Geometry and Stability of Mono-, Di-, and Trivacancies in Graphene
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DOI：
10.1143/jjap.45.6534
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发表时间：
2006-08
影响因子：
1.5
通讯作者：
K. Yamashita;M. Saito;T. Oda
中科院分区：
文献类型：
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作者：
K. Yamashita;M. Saito;T. Oda
利用第一性原理计算研究了石墨烯片中单、二、三空位的稳定性和原子几何结构。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C1h，而理想单空位具有D3h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。这些空位的能量学不能用传统的悬键计数模型来解释，因为它不包括晶格弛豫。我们的计算表明，距离是非常稳定的，因此有望在某些实验条件下被检测到。
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 C1h, while the ideal monovacancy has D3h 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.