Diamond-Like C2H Nanolayer, Diamane: Simulation of the Structure and Properties

Abstract

We consider a new C2H nanostructure based on bilayer graphene transformed under the covalent bond of hydrogen atoms adsorbed on its external surface, as well as compounds of carbon atoms located opposite each other in neighboring layers. They constitute a "film" of the <111> diamond with a thickness of less than 1 nm, which is called diamane. The energy characteristics and electron spectra of diamane, graphene, and diamond are calculated using the density functional theory and are compared with each other. The effective Young's moduli and destruction thresholds of diamane and graphene membranes are determined by the molecular dynamics method. It is shown that C2H diamane is more stable than CH graphane, its dielectric "gap" is narrower than the band gap of bulk diamond (by 0.8 eV) and graphane (by 0.3 eV), and is harder and more brittle than the latter.

7 pages, 3 figures, 1 table

References in corpus (3)

• Graphane: a two-dimensional hydrocarbon
• Reversible Basal Plane Hydrogenation of Graphene
• Two-dimensional semiconducting nanostructures based on single graphene sheets with lines of adsorbed hydrogen atoms

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• Possible nonplanar structure of phagraphene and its thermal stability
• Topological and Quantum Stability of Low-Dimensional Crystalline Lattices with Multiple Nonequivalent Sublattices
• Thermal Stability of Diamond-Like Carbon Nanothreads
• Magnetic and electronic properties of 1D hybrid nanoobjects composed of alternating polycyclic hydrocarbon regions and double carbon chains
• Welding few-layered graphene ribbon via penetration of high-speed fullerenes
• BO-graphane and BO-diamane