Computer calculations of stability of C70 fullerene intercalated by alkali metals

Calculations of the energy of alkali atoms placed in tetrahedral and octahedral voids in the fcc crystal lattice of C70 are presented. A comparison of stabilities of intercalated C60 and C70 has been done. An existence of the off-centre positions in the octahedral voids has been shown and discussed. A path of diffusion of alkali atoms (ions) into C70 structure has been proposed.