Geometrical effects of (14N@C60)2, 14N@C60 and C59N endohedral fullerenes within single-walled carbon nanotube as peapods on electronic structure and magnetic properties

Design of spin labels inside for possible molecular spintronics, which contains of 1D spin chain filling single-walled carbon nanotube (SWCNT) with magnetic endohedral fullerenes of (14N@C60)2, 14N@C60 and C59N has been proposed. Electronic structure and magnetic properties of (14N@C60)2-SWCNT, 14N@C60-SWCNT, 14N@C60 and C59N were characterized. Geometrical effect of (14N@C60)2, 14N@C60 and C59N within SWCNT on chemical shift of 13C, principal g-tensor, A-tensor in hfc of nitrogen atom and excited state transition was investigated by ab-initio density functional theory. The magnetic properties would be originated in the spin density distribution with π-electron interaction between encapsulated fullerenes and inner surface on SWCNT and extent of charge transfer.