• 文献标题:   Fluorinated derivatives of sp(2) graphene allotropes: Structure, stability, and electronic properties
  • 文献类型:   Article
  • 作  者:   ENYASHIN AN, IVANOVSKII AL
  • 作者关键词:  
  • 出版物名称:   CHEMICAL PHYSICS LETTERS
  • ISSN:   0009-2614 EI 1873-4448
  • 通讯作者地址:   Russian Acad Sci
  • 被引频次:   10
  • DOI:   10.1016/j.cplett.2012.07.024
  • 出版年:   2012

▎ 摘  要

By means of the DFT band structure calculations, we have explored the relative stability and electronic properties of 32 isomers of fluorinated derivatives of sp(2) graphene allotropes, which comprise various carbon cycles C-n (n = 4, 5, 6, 7, 8, and 12). We have identified the most stable isomers of the examined systems. Besides, our data reveal that independently of the type of the electronic spectrum of parent sp2 graphene allotropes, their fluorinated forms are wide-band-gap semiconductors with direct Gamma-Gamma inter-band transitions. (C) 2012 Elsevier B.V. All rights reserved.