Geometrical effects of ( 14N@C 60) 2, 14N@C 60 and C 59N endohedral fullerenes within single-walled carbon nanotube as peapods on electronic structure and magnetic properties

Abstract

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@C 60) 2, 14N@C 60 and C 59N has been proposed. Electronic structure and magnetic properties of ( 14N@C 60) 2-SWCNT, 14N@C 60-SWCNT, 14N@C 60 and C 59N were characterized. Geometrical effect of ( 14N@C 60) 2, 14N@C 60 and C 59N 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.