• 文献标题:   Covalent and noncovalent functionalization of pristine and defective graphene by cyclohexane and dehydrogenated derivatives
  • 文献类型:   Article
  • 作  者:   SAYIN CS, TOFFOLI D, USTUNEL H
  • 作者关键词:   graphene, cyclohexane, cyclohexene, cyclohexyl, functionalization, density functional theory
  • 出版物名称:   APPLIED SURFACE SCIENCE
  • ISSN:   0169-4332 EI 1873-5584
  • 通讯作者地址:   Univ Trieste
  • 被引频次:   6
  • DOI:   10.1016/j.apsusc.2015.05.123
  • 出版年:   2015

▎ 摘  要

The interaction of cyclohexane (C6H12), cyclohexyl (C6H11*) and cyclohexene (C6H10) with both pristine and defective graphene (single vacancy and a carbon adatom), is systematically investigated within the density functional theory framework. C6H12 physisorbs on both pristine and defective graphene while C6H10 chemisorbs on graphene in the presence of an adatom. The C6H11* radical binds covalently with the graphene substrate in all adsorption geometries considered. (C) 2015 Elsevier B.V. All rights reserved.