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

Document Type : Full length research Paper


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


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.


Main Subjects

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