Journal of Research on Many-body Systems

Journal of Research on Many-body Systems

The study of melting and desorption process of single-sided and both-sided fluorinated graphene using molecular dynamics

Document Type : Full length research Paper

Authors
yalda pedram 1
farah marsusi 1
Sarina Yousefbeigi 2
1 Department of Physics, Energy Engineering and Physics, Amirkabir University of Technology, Tehran, Iran
2 Department of Physical and Energy Engineering, of Amirkabir university of technology, Tehran, Iran
10.22055/jrmbs.2021.17015
Abstract
Fluorine adsorption on graphene adjusts its band gaps, therefore fluorinated graphene is one of the functional compounds in the electronics industry. In this paper, we investigate the process of melting, fluorine desorption and structural changes due to increasing temperature in single-sided and both-sided fluorinated graphene within molecular dynamics theory and compare the results with the same configuration of hydrogenated graphene structures. Our results reveal that the transition phase from solid-state to the molten state in both-sided fluorinated graphene is accompanied by the formation of polymer chains of carbon and fluorine atoms if the concentration of fluorine atoms extend beyond 50%. In contrast, the results show that in single-sided fluorinated graphene the fluorine atoms are desorbed from the graphene surface, before the beginning of the transition phase. Our calculations also indicate that, unlike two-sided fluorinated graphene structures, the structural changes caused by the increase in temperature in single-sided and both-sided hydrogenated graphene are similar to that of single-sided fluorinated graphene, but at a lower temperature.
Keywords
Molecular dynamics. Single-sided fluorinated graphene
Both-sided fluorinated graphene
Melting point
Desorption
Subjects
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  • Receive Date 10 March 2020
  • Revise Date 23 July 2021
  • Accept Date 29 August 2021