Abstract
The crystal structure of a perfect carbyne is calculated by the molecular mechanics methods. It is established that the carbyne crystals should consist of polycumulene chains arranged in hexagonal bundles. The unit cell of the perfect carbyne crystal is trigonal and contains one carbon atom. The unit cell parameters are as follows: a = b = c = 0.3580 nm, α = β = γ = 118.5°, and space group P3m1. The perfect carbyne single crystals have a stable structure at room temperature if the length of their constituent chains is larger than 500 nm.
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Original Russian Text © E.A. Belenkov, V.V. Mavrinsky, 2008, published in Kristallografiya, 2008, Vol. 53, No. 1, pp. 83–87.
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Belenkov, E.A., Mavrinsky, V.V. Crystal structure of a perfect carbyne. Crystallogr. Rep. 53, 83–87 (2008). https://doi.org/10.1134/S1063774508010100
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DOI: https://doi.org/10.1134/S1063774508010100