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AB INITIO STUDY OF L4-, L3-6-, AND L3-4-6-DIAMOND-LIKE TUBULAR NANOSTRUCTURES

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Abstract

The ab initio study of tubular nanostructures formed by folding monatomic diamond-like L4, L3-6, and L3-4-6 layers is reported. Density functional theory calculations of the structure show that only polyprismatic tubes based on the L4 layer, designated as (n, 0)L4, and characterized by the n/mmm point group can exist. The other tubular nanostructures are unstable even at a temperature close to 0 K and transform into amorphous or hybrid nanostructures as well as carbon nanotubes. Diameters of the studied (n, 0)L4 tubes range from 0.1997 nm to 0.4667 nm; the translation parameter varies from 0.1622 nm to 0.1634 nm. By the molecular dynamics simulation it is found that an isolated (5, 0)L4 tube having the minimum total energy can be stable at least up to 150 K. In the case of the synthesis of bundles of the most stable L4-diamond-like tubes, they can be unambiguously identified using the calculated X-ray absorption spectrum, the Raman spectrum, and the powder X-ray diffraction pattern.

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    V. A. Greshnyakov

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Russian Text © The Author(s), 2023, published in Zhurnal Strukturnoi Khimii, 2023, Vol. 64, No. 2, 106790.https://doi.org/10.26902/JSC_id106790

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Greshnyakov, V.A. AB INITIO STUDY OF L4-, L3-6-, AND L3-4-6-DIAMOND-LIKE TUBULAR NANOSTRUCTURES. J Struct Chem 64, 324–334 (2023). https://doi.org/10.1134/S0022476623020166

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