• 文献标题:   Cooperative behavior in functionalized graphene: Explaining the occurrence of 1,3 cycloaddition of azomethine ylides onto graphene
  • 文献类型:   Article
  • 作  者:   DENIS PA, IRIBARNE F
  • 作者关键词:  
  • 出版物名称:   CHEMICAL PHYSICS LETTERS
  • ISSN:   0009-2614
  • 通讯作者地址:   UDELAR
  • 被引频次:   25
  • DOI:   10.1016/j.cplett.2012.08.062
  • 出版年:   2012

▎ 摘  要

Cycloaddition reactions onto graphene were studied by means of first-principle calculations. We found that for all reactions studied there is a cooperative behavior responsible for dramatically increasing the reaction energies. This result explains the reason why the 1,3 dipolar cycloaddition of azomethine ylides is both feasible and slow. The cooperative effect decreases in the following order: [2 + 2]-addition of benzynes >1,3-dipolar cycloaddition >[2 + 1]-cycloaddition of NH. This cooperative behavior can open new avenues to fine-tune the physical and chemical properties of graphene. Our results indicate that it is possible to fine tune the band gap of graphene from 0 to 2 eV by varying the number of azomethine groups attached. (c) 2012 Elsevier B.V. All rights reserved.