Nanoscale simulation of the lithium ion interaction with defective silicene

Physics Letters A, 381, 2017, 3079–3083

Alexander Y. Galashev, Ksenia A. Ivanichkina

Abstract — Lithium ion drift through the porous membranes in an electric field using molecular dynamics is investigated. Mono-, bi-, tri-, and hexa-vacancies were pores of two-layer silicene. Ion has a convoluted path. The average time for an ion to overcome membranes with single vacancies is more than three times higher than that for membranes with hexa-vacancies. Passage of the lithium ion through a flat silicene channel causes an increase in the roughness of the silicene, an increase in the mobility of Si atoms, asignificant increase in the σzxstress component due to the electrostatic force action.

/2017/Phys_Lett_A_2017-print-.pdf