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Title: 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)].

Authors:
;  [1]; ;  [2]; ;  [3]
  1. School of Materials Science and Engineering and Inter-university Semiconductor Research Center (ISRC), Seoul National University, Seoul 151-742 (Korea, Republic of)
  2. Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States)
  3. School of Materials Science and Engineering and Center for Microstructure Science of Materials, Seoul National University, Seoul 151-742 (Korea, Republic of)
Publication Date:
OSTI Identifier:
20699569
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review Letters; Journal Volume: 95; Journal Issue: 20; Other Information: DOI: 10.1103/PhysRevLett.95.205501; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CARBON; COALESCENCE; DIFFUSION; LAYERS; MOLECULAR DYNAMICS METHOD; NANOTUBES; SIMULATION; TEMPERATURE RANGE 1000-4000 K; VACANCIES

Citation Formats

Lee, Gun-Do, Yoon, Euijoon, Wang, C.Z., Ho, K.M., Hwang, Nong-Moon, and Kim, Doh-Yeon. Diffusion, Coalescence, and Reconstruction of Vacancy Defects in Graphene Layers. United States: N. p., 2005. Web. doi:10.1103/PhysRevLett.95.205501.
Lee, Gun-Do, Yoon, Euijoon, Wang, C.Z., Ho, K.M., Hwang, Nong-Moon, & Kim, Doh-Yeon. Diffusion, Coalescence, and Reconstruction of Vacancy Defects in Graphene Layers. United States. doi:10.1103/PhysRevLett.95.205501.
Lee, Gun-Do, Yoon, Euijoon, Wang, C.Z., Ho, K.M., Hwang, Nong-Moon, and Kim, Doh-Yeon. Fri . "Diffusion, Coalescence, and Reconstruction of Vacancy Defects in Graphene Layers". United States. doi:10.1103/PhysRevLett.95.205501.
@article{osti_20699569,
title = {Diffusion, Coalescence, and Reconstruction of Vacancy Defects in Graphene Layers},
author = {Lee, Gun-Do and Yoon, Euijoon and Wang, C.Z. and Ho, K.M. and Hwang, Nong-Moon and Kim, Doh-Yeon},
abstractNote = {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)].},
doi = {10.1103/PhysRevLett.95.205501},
journal = {Physical Review Letters},
number = 20,
volume = 95,
place = {United States},
year = {Fri Nov 11 00:00:00 EST 2005},
month = {Fri Nov 11 00:00:00 EST 2005}
}