Phonon and electron spectra of metallic bigraphene are analyzed in the presence of step-edge crystal imperfection. Different geometries of step-edge are considered. The dynamic planar stability of the considered structure is proved for temperatures above the ambient. The number of phonon states is shown to grow near the K-point of the first Brillouin zone, compared to pristine graphene. It is found, that this type of defects causes substantially nonuniform distribution of electron states and the pronounced increase in the number of states with energies close to Fermi energy can be expected in electron spectrum of the graphene-based compounds. The performed calculations are in good agreement with inelastic neutron, x-ray and Raman measurements.
Calculations on a microscopic level are used to explain the experimentally observed negative linear thermal expansion along some directions in a number of crystalline compounds with complicated lattices and anisotropic interactions between atoms. Anomalies in the temperature dependence of the coefficient of linear thermal expansion are analyzed in layered crystals made up of monatomic layers (graphite and graphene nanofilms) and multilayer “sandwiches” (transition metal dichalcogenides), in multilayered crystal structures such as high-temperature superconductors where the anisotropy of the interatomic interactions is not conserved in the long-range order, and in graphene nanotubes. The theoretical calculations are compared with data from x-ray, neutron diffraction, and dilatometric measurements.
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