• 文献标题:   Molecular dynamics study of a new mechanism for ripple formation on graphene nanoribbons at very low temperatures based on H-2 physisorption
  • 文献类型:   Article
  • 作  者:   EBRAHIMI S, MONTAZERI A, RAFIITABAR H
  • 作者关键词:   graphene nanoribbon, molecular dynamics simulation, hydrogen adsorption, ripple formation
  • 出版物名称:   SOLID STATE COMMUNICATIONS
  • ISSN:   0038-1098
  • 通讯作者地址:   Shahid Beheshti Univ Med Sci
  • 被引频次:   6
  • DOI:   10.1016/j.ssc.2013.02.001
  • 出版年:   2013

▎ 摘  要

Hydrogen adsorption on graphene sheets is a promising new area of research. The physical interactions between adsorbed molecules and the graphene surface could drastically influence the morphology of the graphene sheet, producing a rippled structure even at very low temperatures when the contribution of thermal agitations is quite negligible. We have employed a series of very accurate molecular dynamics (MD) simulations to reveal the effect of H-2 molecules adsorption on graphene nanoribbons (GNRs). To this end, the dependence of the degree of ripple-type distortion of the surface on the H-2 coverage is examined. Furthermore, we have also considered the connection between the critical value of the H-2 adsorption and the maximum induced deformation on the graphene structure. Overall, our findings provide crucial information for the performance of hydrogenated graphene, especially at very low temperatures. (C) 2013 Elsevier Ltd. All rights reserved.