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- W2418449997 abstract "The ground state of the molecule consisting of 10 carbon atoms in C10(rg) ring conformation and the energy of its metastable C10(st) star conformation are reported. The reaction coordinate for the isomeric transition C10(st) → C10(rg) was calculated using density functional theory (DFT) with UB3LYP/6-31G(d,p). It was established that a 5-fold symmetry axis is conserved in this isomeric transition. The total energy of the ring isomer is by 10.33 eV (9.16 eV as zero-point energy corrected) lower than that of the star isomer. The energy barrier for the transition from the metastable star state to the ring state is 2.87 eV (3.57 eV as zero-point energy corrected). An analysis of possible chemical reactions in carbon plasma involving C10(st) and C10(rg) and leading to the formation of C20 fullerenes was performed. It was revealed that the presence of the C10(st) conformation in the reaction medium is a necessary condition for C20 fullerene formation. It was shown that the presence of hydrogen atoms in carbon plasma and UV radiation accelerate the C10(st) → C10(rg) transition and thus suppress the C20 fullerene formation." @default.
- W2418449997 created "2016-06-24" @default.
- W2418449997 creator A5005119849 @default.
- W2418449997 creator A5017345352 @default.
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- W2418449997 date "2015-08-12" @default.
- W2418449997 modified "2023-10-17" @default.
- W2418449997 title "Quantum-Chemical Calculation of Carbododecahedron Formation in Carbon Plasma" @default.
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- W2418449997 doi "https://doi.org/10.1021/acs.jpca.5b03573" @default.
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