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Covalently Bonded Fullerene Nano-Aggregates (C60)n: Digitalizing Their Energy–Topology–Symmetryстатья
Информация о цитировании статьи получена из
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 17 ноября 2021 г.
- Авторы: Sabirov Denis Sh, Ori Ottorino, Tukhbatullina Alina A., Shepelevich Igor S.
- Журнал: Symmetry
- Том: 13
- Номер: 10
- Год издания: 2021
- Издательство: MDPI
- Местоположение издательства: Basel, Switzerland
- Номер статьи: 1899
- DOI: 10.3390/sym13101899
- Аннотация: Fullerene dimers and oligomers are attractive molecular objects with an intermediate position between the molecules and nanostructures. Due to the size, computationally assessing their structures and molecular properties is challenging, as it currently requires high-cost quantum chemical techniques. In this work, we have jointly studied energies, topological (Wiener indices and roundness), and information theoretic (information entropy) descriptors, and have obtained regularities in triad ‘energy–topology–symmetry’. We have found that the topological indices are convenient to indicating the most and least reactive atoms of the fullerene dimer structures, whereas information entropy is more suitable to evaluate odd–even effects on the symmetry of (C60)n. Quantum chemically assessed stabilities of selected C120 structures, as well as linear and zigzag (C60)n, are discussed.
- Добавил в систему: Сабиров Денис Шамилевич