Electronic structure and magnetic properties of 31P@C60-SWCNT as peapods

Design of the NMR quantum computer 1D spin chains based on P-31@C-60-SWCNT as peapods was studied. Electronic structure and magnetic properties of P-31@C-60 encapsulating fullerenes within SWCNT as peapods was investigated by quantum chemical calculation. Characterization of shifts of C-13, principle g-tensor and A-tensor of hyperfine structure for phosphorus atom with electronic spin S=3/2 and nuclear spin I=1/2 were studied. The excited energy and wavelength at 1512 nm and 728 nm confirmed assignment of the first and second states as van Hove transitions. Molecular design of carbon peopods is important to control quantum spin qubits, splitting by spin-local interaction and dipole-dipole interaction based on p-orbital spin distribution under hybridization of molecular orbital at excited state and grand state.