Covalently Bonded Fullerene Nano-Aggregates (C60)n: Digitalizing Their Energy–Topology–Symmetry

Abstract

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.

Polarizability in Astrochemical Studies of Complex Carbon-Based Compounds

“…However, the above correlations allow one to deduce their achievability from the polarizability calculations. For example, it has been shown that, in general, linear (C 60 ) n has higher mean polarizabilities as compared with their zigzag isomers, , and this qualitatively correlates with the energy estimates. This is similar to the case of PAHs discussed in Section .…”

Digitalizing Structure–Symmetry Relations at the Formation of Endofullerenes in Terms of Information Entropy Formalism

“…As the symmetry point group of the molecule becomes higher, its information entropy becomes lower, as was exemplified with the fullerene isomeric series of C 60 [16] and C 84 [15]. Moreover, information entropies of oligomers (C 60 ) n congruently oscillate with the rotational symmetry numbers depending on the odd/even number of a homolog in the series [18]. Correlations between the symmetry and information entropy could be also found in the case of crystalline compounds [12,19].…”

“…For this purpose, the paths between the vertices are analyzed, and vertices are distributed over the topological orbits [45,46]. The exhaustive description of this topological approach can be also found in our studies [15,18].…”

“…However, their symmetry has never been addressed in a separate study. Encouraged by our recent advances in numerical descriptions of exohedral fullerene compounds with information entropy [13,17,18], we have decided to fill this gap.…”

Stability and Electronic Properties of 1D and 2D Ca@C60 Oligomers and Polymers

“…Sabirov investigated energy, topology, and information theoretic descriptors, and obtained a ternary energy-topology-symmetry law. The findings indicate that topological indices are effective in identifying the most and least reactive atoms within the fullerene dimer structure [19].…”