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Molecular dynamics simulations of defect formation in thin graphite films using the density functional tight-binding method

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Abstract

Point defect formation within graphene and ultra-thin graphite films is considered by means of molecular dynamics simulations in the framework of the density functional tight-binding approach. The barrier energy for vacancy formation is estimated and two types of defect formation are revealed.

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Authors and Affiliations

  1. Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Ekaterinburg, Russia

    I. R. Shein, M. V. Kuznetsov & A. N. Enyashin

Authors
  1. I. R. Shein
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  2. M. V. Kuznetsov
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  3. A. N. Enyashin
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Corresponding author

Correspondence to A. N. Enyashin.

Additional information

Translated from Zhurnal Strukturnoi Khimii, Vol. 57, No. 4, pp. 846-850, May-June, 2016.

To the 80th anniversary of Prof. S. P. Gabuda

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Shein, I.R., Kuznetsov, M.V. & Enyashin, A.N. Molecular dynamics simulations of defect formation in thin graphite films using the density functional tight-binding method. J Struct Chem 57, 808–811 (2016). https://doi.org/10.1134/S0022476616040260

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  • DOI: https://doi.org/10.1134/S0022476616040260

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