Computer Simulation of Li+ Ion Interaction with a Graphene Sheet
Russian Journal of Physical Chemistry A, 2015, Vol. 89, No. 12, pp. 2243–2247. © Pleiades Publishing, Ltd., 2015.
Original Russian Text © A.E. Galashev, Yu.P. Zaikov, 2015, published in Zhurnal Fizicheskoi Khimii, 2015, Vol. 89, No. 12, pp. 1899–1903.
A. E. Galashev and Yu. P. Zaikov
Abstract—The behavior of lithium ion in a flat channel formed by graphene sheets under the effect of an electrostatic field is studied by means of molecular dynamics. The optimum size of the gap between the sheets ofgraphene in which the movement of ions occurs with minimal deviation from the directions given by the field is found. The horizontal and vertical mobility of carbon atoms in each of the graphene sheets between which a lithium ion moves are calculated along with the stress tensor of the graphene channel, the σzz-component of which is most critical during the motion of the ion within the channel.