• 文献标题:   Local-density-functional study of the fullerenes, graphene and graphite
  • 文献类型:   Article
  • 作  者:   DUNLAP BI, BOETTGER JC
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICS BATOMIC MOLECULAR OPTICAL PHYSICS
  • ISSN:   0953-4075
  • 通讯作者地址:   USN
  • 被引频次:   29
  • DOI:   10.1088/0953-4075/29/21/004
  • 出版年:   1996

▎ 摘  要

Large basis set local-density-functional calculations on fullerenes, graphene and graphite suggest that fullerene stability increases monotonically with the number of carbon atoms (N), and is nearly linear in 1/N. C-60 is less stable energetically than C-70 and higher fullerenes, despite the apparent preference for C-60 in nature. The heat of formation found here for C-60 relative to graphite is in good agreement with experiment, while the heat of formation for graphene relative to graphite is overestimated by a factor of two.