Interplay of single-wall carbon nanotubes and encapsulated La@C-82, La-2@C-80, and Sc3N@C-80

Encapsulations of metallofullerenes (La@C-82, La-2@C-80, and Sc3N@C-80) inside single-wall carbon nanotubes are investigated by using first-principles calculations. We found that La@C-82, La-2@C-80, and Sc3N@C-80 are endothermically encapsulated inside the (17,0) nanotube, while the encapsulation processes are exothermic inside the (14,7) and (19,0) nanotubes. Electron transfer takes place from the nanotubes to strongly electrophilic La@C-82 and La-2@C-80. Dependent on the tube chirality, the Van Hove singularity positions of the nanotube may be significantly shifted by a local 3% radial strain induced by metallofullerene insertion.Physics, Condensed MatterSCI(E)14ARTICLE23null7