Dynamics of fluorine atoms in a single-sided fluorination process on graphene: a molecular dynamics study

Document Type : Full length research Paper

Authors

1 Department of Energy Engineering and Physics, of Amirkabir university of technology, Tehran, Iran

2 Department of Energy Engineering and physics, of Amirkabir university of technology, Tehran, Iran

Abstract

The absorption of fluorine on the graphene surface controls the energy gap. As a result, fluorinated graphene can be a valuable material for electronic applications. Based on molecular dynamics (MD) simulations, the effect of concentration and temperature on the absorption process of fluorine atoms on the graphene surface is investigated. Results show that the number of fluorine atoms absorbed on the graphene surface increases to a certain amount with the concentration of atomic fluorine gas. Further increases in atomic concentration show no effect. The number of C-F bonds increases by temperature so that the structure of the graphene is not disturbed. The adsorbed-fluorine atoms are arranged in a manner that compensates for the imbalance between the two sublattices.

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References

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Journal of Research on Many-body Systems
Volume 11, Issue 4 - Serial Number 31
winter2021
December 2021
Pages 124-138

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History

  • Receive Date: 09 March 2020
  • Revise Date: 29 June 2021
  • Accept Date: 23 November 2021

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