Role of scandium atom in ScxY3−xN@C80(CF3)n (n = 0, 2) on nuclear quadrupole interaction, electric field gradient and asymmetric parameters

•Electronic structures and magnetic properties of ScxY3−xN@C80(CF3)n were studied.•The magnetic parameters were originated in distorted electron density distribution.•Spin relaxation time was based on nuclear quadrupole interaction based on EFG and η.

Electronic structures and magnetic properties of ScxY3−xN@C80(CF3)n (n = 0, 2) were studied by theoretical calculation. Metallofullerene of Sc2YN@C80(CF3)2 anion radical had magnetic parameters of chemical shift with a large extent of A-tensor in hyperfine coupling constant (hfc) of 30 MHz and nuclear quadrupole interaction based on Q-tensor of 20 MHz. Especially, the magnetic parameters of isotropic chemical shift, principle g-tensor, A-tensor in hfc and Q-tensor of 14N, 45Sc and 89Y atoms in ScxY3−xN@C80(CF3)n were originated in distorted molecular structure of electron density distribution with a large extent of charge distribution on the fullerene cage. Spin oscillation of nuclear spin depends on quite extent of nuclear quadrupole interaction based on multiplication of nuclear quadrupole moment, electronic field gradient and asymmetrical parameters in spin–lattice relaxation time of 0.3 s, which will be appropriate to control spin gate multi-entanglement in parallel process.

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