4 years ago

Electronic structures and stabilities of the defective nanotube-like fullerenes C58+10n and their derivatives C58+10nCl8

Electronic structures and stabilities of the defective nanotube-like fullerenes C58+10n and their derivatives C58+10nCl8
The stability and electronic properties of the defective nanotube-like fullerenes C58+10n obtained by removing a 5–6 bond closest to the poles of C60+10n and their derivatives C58+10nCl8 (n=1, …, 10) have been investigated by using the density functional theory method. For each system, two isomer structures (the nonclassical fullerene with a heptagon and non-IPR fullerene with two pentagon pairs) and two electronic states (singlet and triplet) were examined. The results show that the non-IPR fullerenes C58+10n with two pentagon pairs are more stable than their nonclassical isomer with a heptagon. Both the relative energies and the gap energies between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) reveal that the ground state for non-IPR Cs-C68, Cs-C98, Cs-C128, and Cs-C158 is the triplet state, whereas the singlet state is the ground state for non-IPR Cs-C78, Cs-C88, Cs-C108, Cs-C118 Cs-C138, and Cs-C148. Further chlorination on non-IPR fullerenes enhances the stability of chlorofullerenes. Especially, Cs-C68Cl8, Cs-C98Cl8, Cs-C128Cl8, and Cs-C158Cl8 have the most enhance stability both thermodynamically and kinetically exhibiting high negative reaction energies and large HOMO-LUMO gap energies. In addition, the nucleus-independent chemical shift (NICS) analysis shows that the triplet spin state is more aromatic than the corresponding singlet spin state for non-IPR C s-C68, Cs-C98, Cs-C128, and Cs-C158. All derivatives C58+10nCl8 are also aromatic.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17304280

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