Electronic structures and magnetic properties of Sc4O2@C80(CF3)n (n = 2 and 4)

Abstract

The electronic structures and magnetic properties of endohedral metallofullerenes based on an encapsulated scandium oxide cluster of Sc4O2 within a C80 fullerene cage with the trifluoromethyl group CF3 were studied for nuclear magnetic resonance (NMR) quantum computers for the control of nuclear spin gates. The effects of the trifluoromethyl group with the fullerene cage on electronic structures and magnetic properties were investigated by quantum calculation using the density function theory. The addition of the substituent group CF3 on Sc4O2@C80(CF3)4 caused asymmetrical electronic structures and magnetic parameters with a widely separated chemical shift of 13C, 45Sc, and 17O-NMR. The isotropic A-tensor in the hyperfine coupling constant of ScII atoms in the Sc4O2@C80(CF3)2 cation radical originated from the electron density distribution localized on the s-orbital in Sc atoms. The spin–lattice relaxation time of 45Sc in the Sc4O2@C80(CF3)2 cation was calculated to be 72 µs, which can be applied to the use of nuclear spins as quantum bits in NMR quantum computers.