Structure, Electronic Properties, and Stability of Carbon Double Layers Composed of Atoms in the sp3-Hybridized State
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2021-12-01 |
| Journal | Journal of Experimental and Theoretical Physics |
| Authors | V. A. Greshnyakov, E. A. Belenkov |
| Institutions | Chelyabinsk State University |
| Citations | 5 |
Abstract
Section titled āAbstractāThe structure and properties of layered polymorphic types of diamond, so-called binary diamond-like layers (DLs), have been simulated by quantum-mechanical methods. These diamond-like layers consist of completely polymerized bilayer graphenes L6, L4-8, L3-12, L4-6-12, and L5-7. Calculations based on a method of the density functional theory demonstrate that diamond-like DLs can be prepared by subjecting initial bilayer graphenes to strong uniaxial compression normally to the axis of these layers in the pressure range 8.6-51.4 GPa. If graphene layers consisting of topological defects are used as precursors, the phase transition pressure drops several-fold compared with normal graphene L6. The L4-6-12 DL has a minimal layer density (0.98 mg/m2) and maximal pore diameter (4.56 Ć ). Unlike graphene and diamond, all DLs are expected to be semiconductors with a direct band gap of 1.36-2.38 eV. It has been found by means of molecular dynamics simulation that DLs DL6, DL4-8, DL4-6-12, and DL5-7 under normal pressure can be stable at 300 K, where the DL3-12 is expected to be unstable above 260 K. The most stable diamond-like DL, DL6, and a 3D phase on its basis are expected to offer a high mechanical performance. In synthesized carbon materials, this DL can be uniquely identified from a theoretical Raman spectrum and an X-ray absorption spectrum.
Tech Support
Section titled āTech SupportāOriginal Source
Section titled āOriginal SourceāReferences
Section titled āReferencesā- 2013 - Syntheses and Applications of Carbon Nanotubes and Their Composites