• 文献标题:   First-Principles Calculation of the Interlayer Distance of the Two-Layer Graphene
  • 文献类型:   Article
  • 作  者:   ALAM MS, LIN JB, SAITO M
  • 作者关键词:  
  • 出版物名称:   JAPANESE JOURNAL OF APPLIED PHYSICS
  • ISSN:   0021-4922
  • 通讯作者地址:   Kanazawa Univ
  • 被引频次:   13
  • DOI:   10.1143/JJAP.50.080213
  • 出版年:   2011

▎ 摘  要

By using first principles calculations, we study the interlayer distance of the two-layer graphene. We use a recently developed van der Waals density functional theory (VDWDFT) as well as the local density approximation (LDA). Both methods give successful results for graphite; i.e., the calculated interlayer distances are comparable with the experimental value. We find that the interlayer distance of the two-layer graphene is close to that of graphite. We also find that the AA stacking structure of the two-layer graphene has higher energy than that of the AB stacking one and the layer distance of the AA stacking is larger than that of the AB stacking. It is thus suggested that the interlayer distance becomes somewhat large when the stacking deviates from the AB stacking. (C) 2011 The Japan Society of Applied Physics