THE MODELING OF VIBRATION PROPERTIES IN THE HYDROGENATED DIAMOND-LIKE NANOFLAKES

Abstract

In this paper, the vibrational spectrum of diamane [1] is calculated within the framework of Hamilton's formalism. The geometric model of the diamane is represented as a two-layer graphene, but each C-atom has an sp3 hybridization of external electronic orbitals. The carbon atoms of one of the graphene sublattices are covalently bound to the atoms of the second graphene layer, and the outer hydrogen atoms are covalently attached to the atoms of the second sublattice. A diamane unit cell contains two carbon atoms and one hydrogen atom. When constructing the model, the deformation of the graphene plane as a result of the hydrogen atoms addition to it and the change in the hybridization of the external electronic orbitals of carbon atoms from sp2 to sp3 were taken into account. The interaction between hydrogen atoms was not taken into account.