Electronic structure and magnetic properties of endohedral metallofullerenes based on mixed metal cluster within fullerene cage with trifluoromethyl groups

Abstract

Endohedral metallofullerenes based on encapsulated nitride scandium cluster within C80 fullerene cage with trifluoromethyl group of CF3 were characterized as a candidate model for controlling nuclear spin gate in NMR quantum computers. Effects of yttrium in nitride scandium cluster of Sc3N within the fullerene cage with trifluoromethyl group on electronic structures and magnetic properties were investigated. Electronic structure and chemical shifts in 45Sc, 89Y, 19F, 13C and 14N atoms were calculated by quantum calculation using density functional theory. Addition of yttrium in nitride scandium cluster of Sc3N within the fullerene cage provided a different position of chemical shift in 45Sc, 89Y, 19F, 13C and 14N atoms. This result was originated in magnetic interaction with spin-local interaction, dipole-dipole interaction and nuclear quadrupole interaction based on nuclear quadrupole moment and asymmetry of electron field gradient with a bias value of charge and spin density distribution of spd-hybrid orbital by inductive effect.