Computational and Theoretical Chemistry
Computational and Theoretical Chemistry
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

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.