Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Strength and functional characteristics of hexa and pentagonal 2D materials. Hydrogen

E.D. Kurbanova, V.A. Polukhin

Institute of Metallurgy of the Ural Branch of the Russian Academy of Science

DOI: 10.26456/pcascnn/2022.14.458

Original article

Abstract: An analysis of synthesized unique two-dimensional 2D materials with nanolayer hexagonal and pentagonal structures (based on carbon, silicon, tin, binary compounds CN2, BN2, PdSe2 and ternary compounds – BCN, CNP, PdSSe, Zn2C2P2) was carried out. The synthesis of these materials was performed by the chemical vapor deposition or metal epitaxy on pre-prepared substrates. The strength and functional characteristics (electronic, optical) of the created models were also analyzed using the DFT theory in the form of triple monolayers with double-sided deposition of hydrogen on the surface of the p-Si2C4 monolayer: hydrogen/p-Si2C4/hydrogen. It was found that the p-Si2C4-4H layer with its two-sided hydrogen adsorption and good properties was the most dynamically stable. This article also presents relatively recently obtained hexa- and pentagonal two-dimensional materials not only for the elements C, Si, Ge, B, but also for Cu1–xNix, Ti1–xNix alloys and Bi1–xSbx, CN2, BN2, PdSe2, etc. compounds. So, with the new unique materials created – the synthesis of superstrong, thermostable nanocomposites, superconducting layered composites (based on Bi, Hg and Sb), prospects are opening up for the development of nanoelectronics, spintronics, computer technology, as well as the creation of portable strain gauges, pressure sensors, gas sensors and dialysis catalysts for water dialysis with the release of hydrogen and oxygen.

Keywords: hexagonal and pentagonal structures of 2D materials, material modeling, mechanical properties, catalytic properties

  • Elmira D. Kurbanova – Ph.D., Researcher, Institute of Metallurgy of the Ural Branch of the Russian Academy of Science
  • Valery A. Polukhin – Dr. Sc., Chief Researcher, Institute of Metallurgy of the Ural Branch of the Russian Academy of Science


Kurbanova, E.D. Strength and functional characteristics of hexa and pentagonal 2D materials. Hydrogen / E.D. Kurbanova, V.A. Polukhin // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2022. — I. 14. — P. 458-467. DOI: 10.26456/pcascnn/2022.14.458. (In Russian).

Full article (in Russian): download PDF file


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