Electronic structure and magnetic properties of 14N@C60 within single-walled carbon nanotube as peapods

Design of spin labels inside for possible molecular spintronics, which contains 1D spin chain filling single-walled carbon nanotube (SWCNT) with magnetic endohedral fullerenes of 14N@C60, has been suggested. Electronic structure and magnetic properties of 14N@C60–SWCNT armchair for chiral index (n, n) n=9–13 in contrast with SWCNT and 14N@C60 were characterized. Especially, influence of the SWCNT diameter on electronic structure, magnetic parameters of chemical shift of 13C, principal g-tensor and hyperfine coupling constant of nitrogen atom was investigated by ab-initio density functional theory.