Spin-orbit coupling of sp(2) nanocarbons and magnetism of fullerene C-60 in view of spin peculiarities of unrestricted Hartree-Fock solution

摘要

The paper presents the first application of unrestricted Hartree-Fock formalism to the consideration of spin-orbit coupling (SOC) of open-shell systems in general and sp(2) nanocarbons in particular. The SOC parameters determination is exhibited on the example of stretched ethylene. g-Factor determination addresses fullerene C-60 due to its peculiar paradiamagnetic behavior at low temperature characterized by a set of local spins with different g-factors. The approach application has allowed not only to suggest a reliable explanation of the factor variability but to supplement it by a quantitative agreement with experimental data.