Positional isomerism, stability, and polarizability of C₂₀(CH₂)_n (n = 1–10), the cyclopropane adducts of the smallest fullerene: General formula for calculation of mean polarizability of fullerene derivatives C₂₀X_nY_m and C₆₀X_nY_m with fixed (n + m) number of different addends

ABSTRACT

All regioisomers of fullerene adducts C₂₀(CH₂)_n have been found and their stability and polarizability have been studied by the PBE/3ζ method. As in the case of the C₆₀ and C₇₀ adducts, mean polarizability of C₂₀(CH₂)_n quadratically depends on the number of addends and demonstrates the depression, viz. negative deviation of polarizability from the linear additive scheme. Another, linear formula is proposed for calculating mean polarizability of the C₂₀ and C₆₀ fullerene adducts with mixed functionalization C₂₀(CH₂)_nO_m and C₆₀(CH₂)_nO_m and fixed number of addends. The obtained results will be further used to work out the algorithm for counting all possible C₆₀X_n cycloadducts and searching a general formula for calculation of the C₆₀X_nY_m polarizability with variable (n + m) number of addends.

KEYWORDS:

• Fullerene
• fullerene adducts
• isomerism
• density functional theory
• polarizability

Acknowledgment

This work was financially supported by Russian Foundation for Basic Research (project 16-03-00822).