Computer Modeling of the Structure and Properties of Mercury Films on Graphene
Russian Journal of Physical Chemistry A, 2015, Vol. 89, No. 8, pp. 1429–1433. © Pleiades Publishing, Ltd., 2015.
Original Russian Text © A.E. Galashev, V.A. Polukhin, 2015, published in Zhurnal Fizicheskoi Khimii, 2015, Vol. 89, No. 8, pp. 1282–1286.
A. E. Galashevand V. A. Polukhin
Abstract—The physical properties of mercury films on partially hydrogenated imperfect graphene are studied by means of molecular dynamics at 300 K. Films prepared on the basis of three various types of the atomic interaction potential for mercury and other constant interaction potentials are considered. It is shown that the one most promising is the Schwerdtfeger potential function, at which mercury atoms do not fall into the divacancies present on graphene and atom packing with the lowest energy are realized in a liquid film and the film gradually folds into a drop. The horizontal and vertical mobilities of mercury atoms, the radial distribution function of Hg film, and the roughness of graphene are calculated.