• 文献标题:   Pentagonal puckering in a sheet of amorphous graphene
  • 文献类型:   Article
  • 作  者:   LI Y, INAM F, KUMAR A, THORPE MF, DRABOLD DA
  • 作者关键词:   amorphous graphene, density functional theory, fullerene, puckering
  • 出版物名称:   PHYSICA STATUS SOLIDI BBASIC SOLID STATE PHYSICS
  • ISSN:   0370-1972 EI 1521-3951
  • 通讯作者地址:   Ohio Univ
  • 被引频次:   20
  • DOI:   10.1002/pssb.201147195
  • 出版年:   2011

▎ 摘  要

Ordered graphene has been extensively studied. In this paper, we undertake a density functional study of topologically disordered analogs of graphene, in the form of a random network, consisting predominantly of hexagonal rings, but also including pentagons and heptagons. After some preliminaries with crystalline material, we relax various random network models and find that the presence of carbon pentagons induce local curvature, thus breaking the initial planar symmetry, in some analogy with the case of fullerenes. Using density functional theory to calculate the total energy, we find that while the planar state is locally stable, there is a puckered state that has lower energy. The scale of the puckering is consistent with that expected with local maxima and minima associated with pentagons surrounded by larger rings, forming local 'buckyball domes".