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• W2791498982 abstract "Tight-binding molecular dynamics simulations are carried out to analyse the thermal stability of the carbon [n,5] prismanes with n = 2–4 over a wide temperature range. The results obtained demonstrate that the isomerisation activation energy as well as the frequency factor in the Arrhenius equation of these metastable nanostructures rapidly decreases with an increase of n. Therefore, the increase in the effective length of [n,5] prismane leads to the decrease in its lifetime up to the moment of its isomerisation. Nevertheless, the stability of [n,5] prismanes is confirmed to be sufficient for their existence at the liquid-nitrogen temperature. The main identified mechanism of [n,5] prismanes isomerisation is the interlayer C–C bond breaking leading to their transformation to the hypostrophene-based molecular systems." @default.
• W2791498982 created "2018-03-29" @default.
• W2791498982 creator A5000346371 @default.
• W2791498982 creator A5017846843 @default.
• W2791498982 date "2018-02-05" @default.
• W2791498982 modified "2023-10-18" @default.
• W2791498982 title "Thermal stability of carbon [<i>n</i>,5] prismanes (<i>n</i> = 2–4): a molecular dynamics study" @default.
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• W2791498982 doi "https://doi.org/10.1080/08927022.2018.1434720" @default.
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