4.8 Article

Stability and Dynamics of the Tetravacancy in Graphene

Journal

NANO LETTERS
Volume 14, Issue 3, Pages 1634-1642

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/nl500119p

Keywords

Graphene; ACTEM; HRTEM; electron microscopy; defects; TEM; DFT

Funding

  1. Royal Society
  2. Balliol College, Oxford
  3. EPSRC [EP/F048009/1, EP/K032518/1, EP/H001972/1, EP/F028784/1]
  4. Supercomputing Center/Korea Institute of Science and Technology Information [KSC-2013-C3-058]
  5. BK21 plus program
  6. National Research Foundation of Korea (NRF) - Korean government (RIAM) [2010-0012670]
  7. National Research Foundation of Korea (NRF) - Korean government (MSIP) [2013003535]
  8. Engineering and Physical Sciences Research Council [EP/H001972/1, EP/K032518/1] Funding Source: researchfish
  9. EPSRC [EP/K032518/1, EP/H001972/1] Funding Source: UKRI
  10. National Research Foundation of Korea [2010-0012670] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)

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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.

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