Jpn. J. Appl. Phys. 45 (2006) pp. 6534-6536 |Previous Article| |Next Article| |Table of Contents|
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Brief Communication
Atomic Geometry and Stability of Mono-, Di-, and Trivacancies in Graphene
Kazuaki Yamashita,
Mineo Saito and
Tatsuki Oda
Division of Mathematical and Physical Science, Graduate School of Natural Science and Technology, Kanazawa University, Kakuma-machi, Kanazawa 920-1192, Japan
(Received March 13, 2006; revised April 13, 2006; accepted April 17, 2006; published online August 4, 2006)
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.
URL:
http://jjap.jsap.jp/link?JJAP/45/6534/
DOI: 10.1143/JJAP.45.6534
KEYWORDS:magic number, vacancy, graphene, LDA
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