• 文献标题:   Stability of dislocation defect with two pentagon-heptagon pairs in graphene
  • 文献类型:   Article
  • 作  者:   JEONG BW, IHM J, LEE GD
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121 EI 1550-235X
  • 通讯作者地址:   Seoul Natl Univ
  • 被引频次:   88
  • DOI:   10.1103/PhysRevB.78.165403
  • 出版年:   2008

▎ 摘  要

The stability of a dislocation defect with two pentagon-heptagon (5-7) pairs in a graphene layer is investigated within first-principles density-functional theory scheme. It is found that the structure of the dislocation defect with two 5-7 pairs becomes more stable than a local haeckelite structure which is composed of defect units of three pentagons and three heptagons (555-777 defect) when the number of vacancy units is ten and over. The simulation study of scanning tunneling microscopy reveals that the 5-7 pair defects perturb the wave functions of electrons near Fermi level to produce the (root 3x root 3)R30(0): a superlattice pattern.