• 文献标题:   Edge effects in bilayer graphene nanoribbons: Ab initio total-energy density functional theory calculations
  • 文献类型:   Article
  • 作  者:   LIMA MP, FAZZIO A, DA SILVA AJR
  • 作者关键词:   ab initio calculation, density functional theory, graphene, ground state, nanostructured material, van der waals force
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121 EI 1550-235X
  • 通讯作者地址:   Univ Sao Paulo
  • 被引频次:   48
  • DOI:   10.1103/PhysRevB.79.153401
  • 出版年:   2009

▎ 摘  要

We show that the ground state of zigzag bilayer graphene nanoribbons is nonmagnetic. It also possesses a finite gap, which has a nonmonotonic dependence with the width as a consequence of the competition between bulk and strongly attractive edge interactions. All results were obtained using ab initio total-energy density functional theory calculations with the inclusion of parametrized van der Waals interactions.