• 文献标题:   Substitution by heteroatoms versus fullerenic capping as remedies for dangling bonds in graphene tubulenes
  • 文献类型:   Article
  • 作  者:   BALABAN AT
  • 作者关键词:  
  • 出版物名称:   MATCHCOMMUNICATIONS IN MATHEMATICAL IN COMPUTER CHEMISTRY
  • ISSN:   0340-6253
  • 通讯作者地址:  
  • 被引频次:   6
  • DOI:  
  • 出版年:   1996

▎ 摘  要

Dangling bonds at the edges of graphene tubules are normally avoided by capping with fullerenic hemispheres. The present paper describes an alternative way for achieving the same result by replacing the dicoordinated carbon atoms at the edges of the tubules by nitrogen heteroatoms. Molecular mechanics calculations are provided for two types of such tubules.