Molecular-Dynamic Simulation of the Removal of Mercury from Graphene via Bombardment with Xenon Clusters

The Physics of Metals and Metallography, 2016, Vol. 117, No. 3, pp. 238–245. © Pleiades Publishing, Ltd., 2016.

Original Russian Text © A.E. Galashev, 2016, published in Fizika Metallov  i Metallovedenie, 2016, Vol. 117, No. 3, pp. 250–257.

A. E. Galashev

Abstract—The method of molecular dynamics has been used to study the removal of mercury from graphene by irradiating the target using a beam of Xe₁₃ clusters with energies of 5–30 eV at angles of incidence of 0°, 45°, and 60°. The edges of the graphene sheet were hydrogenated. The complete removal of mercury from graphene was achieved at the angles of incidence of clusters equal to 45° and 60° with the energies of the beam E_Xe≥ 15 and 10 eV, respectively. A substantial part of the film was separated from graphene in the form of a droplet. The form of the distributions of stresses in the graphene sheet indicates the absence of enhancement of the stressed state in the course of the bombardment. The bombardment at the angle of incidence of clusters equal to 45° leads to the lowest roughness of graphene. As a result of the bombardments in the above ranges of energies and angles of cluster incidence, the hydrogenated edges of the graphene sheet did not suffer significant damage.

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