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• W2024373238 abstract "The complete set of 2333 isomers of C26 fullerene composed of square, pentagonal, hexagonal, and heptagonal faces together with some noncage structures is investigated at the Hartree–Fock and density functional theory (DFT) levels. For the singlet states, a nonclassical isomer C26-10-01 with a square embedded is predicted by the DFT method as the lowest energy isomer, followed by the sole classical isomer C26-00-01. Further explorations reveal that the electronic ground state of C26-10-01 is triplet state in Cs symmetry, while that of C26-00-01 corresponds to its quintet in D3h symmetry. Both the total energies and nucleus independent chemical shift values at DFT level favor the classical isomer. It is found that both C26-00-01 and C26-10-01 possess high vertical electron affinity. The addition of electron(s) to C26-10-01 increases its aromatic character and encapsulation of Li atom into this cage is highly exothermic, indicating that it may be captured in the form of derivatives. To clarify the relative stabilities at elevated temperatures, the entropy contributions are taken into account based on the Gibbs free energy at the B3LYP/6-311+G∗ level. C26-10-01 behaves thermodynamically more stable than the classical isomer over a wide range of temperatures related to fullerene formation. The IR spectra of these two lowest energy isomers are simulated to facilitate their experimental identification." @default.
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• W2024373238 date "2010-04-15" @default.
• W2024373238 modified "2023-09-23" @default.
• W2024373238 title "A global search for the lowest energy isomer of C26" @default.
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• W2024373238 doi "https://doi.org/10.1063/1.3364801" @default.
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