title: Vibronic interactions proceeding from combined analytical and numerical considerations: Covalent functionalization of graphene by benzene, distortions, electronic transitions.
abstract: Chemically bound states of benzene molecules with graphene are studied both analytically and numerically. The states are formed by switching off intrabonds of π-electrons in C6 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 π-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.
authors.affiliation: Institute of Physics, University of Tartu, W. Ostwaldi Str 1, 50411 Tartu, Estonia.
authors.forename: V
authors.initials: V
authors.lastname: Krasnenko
authors.affiliation: Institute of Physics, University of Tartu, W. Ostwaldi Str 1, 50411 Tartu, Estonia.
authors.forename: V
authors.initials: V
authors.lastname: Boltrushko
authors.affiliation: Institute of Physics, University of Tartu, W. Ostwaldi Str 1, 50411 Tartu, Estonia.
authors.forename: V
authors.initials: V
authors.lastname: Hizhnyakov