Distributed Polarizability Model for Covalently Bonded Fullerene Nanoaggregates: Origins of Polarizability Exaltation.

ABSTRACT: Polarizability exaltation is typical for (C₆₀)_n nanostructures. It relates to the ratio between the mean polarizabilities of (C₆₀)_n and C₆₀: the first one is higher than the n-fold mean polarizability of the original fullerene. This phenomenon is used in the design of novel fullerene compounds and the understanding of its properties but still has no chemical rationalization. In the present work, we studied the distributed polarizability of (C₆₀)₂ and isomeric (C₆₀)₃ nanoaggregates with the density functional theory method. We found that polarizability exaltation increases with the size of the nanostructure and originates from the response of the sp²-hybridized

SUBMITTER: Sabirov DS 

PROVIDER: S-EPMC9781774 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature