• 文献标题:   Computer simulation of Li+ ion interaction with a graphene sheet
  • 文献类型:   Article
  • 作  者:   GALASHEV AE, ZAIKOV YP
  • 作者关键词:   graphene, lithium ion, channel, strain, mobility
  • 出版物名称:   RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
  • ISSN:   0036-0244 EI 1531-863X
  • 通讯作者地址:   Russian Acad Sci
  • 被引频次:   13
  • DOI:   10.1134/S0036024415120122
  • 出版年:   2015

▎ 摘  要

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 of graphene 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 sigma (zz) -component of which is most critical during the motion of the ion within the channel.