• 文献标题:   Stability and Dynamics of the Tetravacancy in Graphene
  • 文献类型:   Article
  • 作  者:   ROBERTSON AW, LEE GD, HE K, YOON E, KIRKLAND AI, WARNER JH
  • 作者关键词:   graphene, actem, hrtem, electron microscopy, defect, tem, dft
  • 出版物名称:   NANO LETTERS
  • ISSN:   1530-6984 EI 1530-6992
  • 通讯作者地址:   Seoul Natl Univ
  • 被引频次:   44
  • DOI:   10.1021/nl500119p
  • 出版年:   2014

▎ 摘  要

The relative prevalence of various configurations of the tetravacancy defect in monolayer graphene has been examined using aberration corrected transmission electron microscopy (TEM). It was found that the two most common structures are extended linear defect structures, with the 3-fold symmetric Y-tetravacancy seldom imaged, in spite of this being a low energy state. Using density functional theory and tight-binding molecular dynamics calculations, we have determined that our TEM observations support a dynamic model of the tetravacancy under electron irradiation, with Stone-Wales bond rotations providing a mechanism for defect relaxation into lowest energy configurations. The most prevalent tetravacancy structures, while not necessarily having the lowest formation energy, are found to have a local energy minimum in the overall energy landscape for tetravacancies, explaining their relatively high occurrence.