Regular Article

A quantum chemical study of endometallofullerenes: Gd@C₇₀, Gd@C₈₂, Gd@C₈₄, and Gd@C₉₀

¹ St. Petersburg State University, 7/9 Universitetskaya nab., St. Petersburg 199034, Russia
² Petersburg Nuclear Physics Institute Named by B.P. Konstantinov of National Research Centre “Kurchatov Institute”, mkr. Orlova roshcha 1, Gatchina 188300, Russia

^a e-mail: zakharova.annet@gmail.com

Received: 24 February 2020
Received in final form: 16 April 2020
Published online: 16 June 2020

Abstract

Quantum chemical (U)PBE0 method is used to investigate the endometallofullerenes Gd@C₇₀, Gd@C₈₂, Gd@C₈₄, and Gd@C₉₀ for different spin states. The equilibrium structural parameters, IR spectra, the chemical bond energies, the electron affinity and vertical ionization potentials are calculated. The analysis of the electron and spin populations of the atomic orbitals in gadolinium endocomplexes was carried out. For all considered configurations, the calculations predict the polarizability depression and a high value of the magnetic moment. The endocomplex has the same high value of multi-electron spin as the free gadolinium atom, that characterizes its significant magnetic properties.