• 文献标题:   Hallmark of perfect graphene
  • 文献类型:   Article
  • 作  者:   DUPLOCK EJ, SCHEFFLER M, LINDAN PJD
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW LETTERS
  • ISSN:   0031-9007 EI 1079-7114
  • 通讯作者地址:   Univ Kent
  • 被引频次:   383
  • DOI:   10.1103/PhysRevLett.92.225502
  • 出版年:   2004

▎ 摘  要

Using first-principles calculations we show that the adsorption of atomic hydrogen on graphene opens a substantial gap in the electronic density of states in which lies a spin-polarized gap state. This spin is quenched by the presence of a rotated C-C bond (a Stone-Wales defect) adjacent to or distant from the H atom. We explain these findings and discuss the implications for nanotubes and magnetic nanographene. Furthermore, we demonstrate that the combined effect of high curvature and a Stone-Wales defect makes H-2 chemisorption close to being thermodynamically favorable.