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STRUCTURE AND PROPERTIES OF A NEW CARBON ALLOTROPE BASED ON LADENBURG BENZENE

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Abstract

Thermal stability of a recently proposed carbon allotrope based on Ladenburg benzene, superprismane, is studied by the molecular dynamics method. It is shown that the superprismane structure destroys at 500 K and its lattice transforms from the hexagonal one to the tetragonal one. The resulting crystal with a tetragonal lattice possesses high strength and is stable up to 1000 K. It has channels with a diameter of ~1 nm allowing for the diffusion of small molecules along certain crystallographic directions. It is shown that the penetration of hydrogen, nitrogen, water, and carbon monoxide molecules into the channel is accompanied by energy release, i.e. the molecules are “pulled” inside the channel.

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Authors and Affiliations

  1. National Research Nuclear University MEPhI, Moscow,, Russia

    R. R. Kuandykov

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  1. R. R. Kuandykov
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Correspondence to R. R. Kuandykov.

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Russian Text © The Author(s), 2021, published in Zhurnal Strukturnoi Khimii, 2021, Vol. 62, No. 10, pp. 1621-1626.https://doi.org/10.26902/JSC_id80792

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Kuandykov, R.R. STRUCTURE AND PROPERTIES OF A NEW CARBON ALLOTROPE BASED ON LADENBURG BENZENE. J Struct Chem 62, 1516–1521 (2021). https://doi.org/10.1134/S002247662110005X

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  • DOI: https://doi.org/10.1134/S002247662110005X

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