• 文献标题:   Vibronic interactions proceeding from combined analytical and numerical considerations: Covalent functionalization of graphene by benzene, distortions, electronic transitions
  • 文献类型:   Article
  • 作  者:   KRASNENKO V, BOLTRUSHKO V, HIZHNYAKOV V
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF CHEMICAL PHYSICS
  • ISSN:   0021-9606 EI 1089-7690
  • 通讯作者地址:   Univ Tartu
  • 被引频次:   0
  • DOI:   10.1063/1.4944990
  • 出版年:   2016

▎ 摘  要

Chemically bound states of benzene molecules with graphene are studied both analytically and numerically. The states are formed by switching off intrabonds of pi-electrons in C-6 rings to interbonds. A number of different undistorted and distorted structures are established both with aligned and with transversal mutual orientation of benzene and graphene. The vibronic interactions causing distortions of bound states are found, by using a combination of analytical and numerical considerations. This allows one to determine all electronic transitions of pi-electrons without explicit numerical calculations of excited states, to find the conical intersections of potentials, and to show that the mechanism of distortions is the pseudo-Jahn-Teller effect. It is found that the aligned distorted benzene molecule placed between two graphene sheets makes a chemical bond with both of them, which may be used for fastening of graphene sheets together. (C) 2016 AIP Publishing LLC.