Phonon properties of hydrogenated carbon nanofilms

Abstract

Phonon properties of hydrogenated carbon nanofilms

Ivanchenko G.S., Ten A.V., Kuzmin N.M., Butenko M.A., Khohlova S.S., Sivolobov S.V., Kolobanov R.V.

Incoming article date: 28.09.2021

In this work, the phonon format of graphane nanoribbons is calculated in the Hamiltonian formulaism. The geometric model is presented in the form of a graphene plane with hydrogen atoms attached to it. The unit cell of graphane contains two carbon atoms from solid graphene and two carbon atoms. The curvature of the graphene plane as a result of attachment to hydrogen atoms and hybridization of the outer electron orbitals of carbon atoms from sp2 to sp3, as well as the interaction between hydrogen atoms, are not taken into account. Analysis of the obtained phonon spectra shows that, for any type and width of graphane nanoribbons, there is a gap between acoustic and optical vibrational modes, in contrast to graphene, which can serve as an indicator for a given structure. Also, for the material under study, the values ​​of the speed of sound and the Debye temperature were calculated.

Keywords: graphene, graphane, nanoribbon, unit cell, vibrational spectrum, dispersion equation