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Diffusion, Coalescence, and Reconstruction of Vacancy Defects in Graphene Layers
Abstract
Diffusion, coalescence, and reconstruction of vacancy defects in graphene layers are investigated by tight-binding molecular dynamics (TBMD) simulations and by first principles total energy calculations. It is observed in the TBMD simulations that two single vacancies coalesce into a 5-8-5 double vacancy at the temperature of 3000 K, and it is further reconstructed into a new defect structure, the 555-777 defect, by the Stone-Wales type transformation at higher temperatures. First principles calculations confirm that the 555-777 defect is energetically much more stable than two separated single vacancies, and the energy of the 555-777 defect is also slightly lower than that of the 5-8-5 double vacancy. In TBMD simulation, it is also found that the four single vacancies reconstruct into two collective 555-777 defects which is the unit for the hexagonal haeckelite structure proposed by Terrones et al. [Phys. Rev. Lett. 84, 1716 (2000)].
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Cites
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
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Zeng, M., Xiao, Y., Liu, J., Yang, K., & Fu, L. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00633 · Cited by 574
Kou, R., Shao, Y., Mei, D., Nie, Z., Wang, D., Wang, C., Viswanathan, V. V., Park, S., Aksay, I. A., Lin, Y., et al. (2011) · Journal of the American Chemical Society · doi:10.1021/ja107719u · Cited by 421
Self-citationKe, X., Bittencourt, C., & Van Tendeloo, G. (2015) · Beilstein Journal of Nanotechnology · doi:10.3762/bjnano.6.158 · Cited by 45
Metadata
- Authors
- Lee, G.-D., Wang, C. Z., Yoon, E., Hwang, N.-M., Kim, D.-Y., & Ho, K. M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2005-11-08
- Volume
- 95
- Issue
- 20
- Pages
- 205501-205501
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2087665867
- Cited by
- 530
- References
- 1
- FWCI
- 5.84
- Type
- journal article
- Language
- en
- Open access
- closed
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- Lee, G.-D., Wang, C. Z., Yoon, E., Hwang, N.-M., Kim, D.-Y., & Ho, K. M. (2005). Diffusion, Coalescence, and Reconstruction of Vacancy Defects in Graphene Layers. Physical Review Letters. https://doi.org/10.1103/physrevlett.95.205501
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