Structure and polarizability of irregular helical oligomers (C60)n with n up to 17

Currently, novel fullerene derivatives come into the scope of physical chemistry and materials science. Searching for new classes of their compounds with useful and tunable properties, such as polarizability, is usually performed with relevant computational techniques. In the present work, we have suggested the conception of irregular C60‑based helical oligomers and calculated their structure and polarizability. For this purpose, we have used the PBE / 6-31G* method in TeraChem program that allows quantum-chemical computations on bulky molecular systems (around thousand atoms) due to the use of graphical processor units for efficient parallelizing and accelerating the computations. Helical oligomers (C60)n under study have up to n =17 fullerene cages covalently-bonded via trans-4 addition pattern. We found that their mean polarizabilities and distances between the terminal C60 units are symbate values. Unusual behavior of mean polarizability is observed when considering helical (C60)n within the additive schemes typical for other fullerene oligomers demonstrating superadditive behavior. In contrast, the helical oligomers show subadditivity, which may be caused with the proximity of the non-bonded fullerene units from the neighboring coils of the helix. The conception of helical oligomers of fullerene will be extended to corresponding polymers, which are going to be studied within periodic paradigm of quantum chemistry.

1. State theme “Computer modeling of chemical and technological processes: development and testing of new algorithms and programs” - FMRS-2025-0031