Boukhvalov D W, Katsnelson M I
Institute for Molecules and Materials, Radboud University Nijmegen, Heijendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
J Phys Condens Matter. 2009 Aug 26;21(34):344205. doi: 10.1088/0953-8984/21/34/344205. Epub 2009 Jul 27.
Experimental and theoretical results on chemical functionalization of graphene are reviewed. Using hydrogenated graphene as a model system, general principles of the chemical functionalization are formulated and discussed. It is shown that, as a rule, 100% coverage of graphene by complex functional groups (in contrast with hydrogen and fluorine) is unreachable. A possible destruction of graphene nanoribbons by fluorine is considered. The functionalization of infinite graphene and graphene nanoribbons by oxygen and by hydrofluoric acid is simulated step by step.
综述了石墨烯化学功能化的实验和理论结果。以氢化石墨烯为模型体系，阐述并讨论了化学功能化的一般原理。结果表明，通常情况下，（与氢和氟不同）石墨烯无法被复合官能团100%覆盖。考虑了氟对石墨烯纳米带可能造成的破坏。逐步模拟了无限石墨烯和石墨烯纳米带被氧和氢氟酸功能化的过程。
