Abstract
Electronic structures and magnetic properties on nitride mixed metal cluster within fullerene cage of ScxY3−xN@C80(CF3)n at n=0, 2 and 8 were studied for controlling spin gate in the nuclear magnetic resonance quantum computer. Addition of trifluoromethyl groups on the fullerene carbon cage encapsulated with nitride mixed metal cluster provided influence of optical properties at excited state and magnetic parameters of chemical shift in 45Sc, 89Y, 14N, 19F and 13C-NMR. The chemical shift was originated in magnetic interaction of nuclear quadruple interaction based on asymmetry of electron field graduation and asymmetrical parameters with a bias value of electrostatic potential and electron density distribution of spd-hybrid orbital by inductive effect.
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