Spin-Orbit Coupling Parameters of sp2 Nanocarbons

Abstract

The paper presents a new approach to the determination of standard spin-orbit coupling parameters, such as the SOC constant a_SO and the Lande parameter g, by using peculiarities of UHF results for open-shell systems. The approach is convincingly approved for stretched ethylene and fullerene C60 as examples, thus justifying at once a high efficacy of the UHF formalism to disclose SOC features.

9 pages, 3 figures, 18 references, presented at the Energy Materials ans Nanotechnology on Computation and Theory, November 9-12, Instambul