Motion of a Lithium Ion over a Graphene–Silicene Channel: A Computer Model

Russian Journal of Physical Chemistry A, 2017, Vol. 91, No. 5, pp. 921–925. © Pleiades Publishing, Ltd., 2017.
Original Russian Text © O.R. Rakhmanova, A.E. Galashev, 2017, published in Zhurnal Fizicheskoi Khimii, 2017, Vol. 91, No. 5, pp. 887–891.

O. R. Rakhmanova and A. E. Galashev

Abstract— The motion of a lithium ion over a channel formed by sheets of perfect and defect (with monovacancies) silicene with a graphene support at different values of the channel gap is studied by means of molecular dynamics. It is established that the lithium ion enters the channel and passes through it at gap widths of 0.75 and 0.8 nm; at the same time, the monovacancies in the silicene sheets have a decelerating effect on the lithium transport over the channel. The ion passes through the channel in 12.6 and 8.6 ps for ideal silicene and 27.7 and 31.8 ps for defect silicene, respectively. It is shown that graphene sheets have a stabilizing effect that prevents the gap value from changing appreciably.

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