关键词: 钾化合物, 掺杂, 能带结构, 超导性, 晶体轨道, 铷化合物, 富勒烯

The three dimensional EHMO crystal orbital culculations on the crystallines C60, K3C60, K6C60, Rb3C60, Rb6C60, RbCs2C60, Rb2CsC60, KRb2C60, K2RbC60, K2CsC60, Na2CsC60, Li2CsC60, Na2RbC60, Na2KC60 were reported. The calculation results include the band structures, density of states, net charge of both atoms and orbitals, crystal orbital vectors, various overlap populations between different atoms and different orbitals within or outside unit cells and various projected density of states. All these useful informations could not only explain the superconductivity of A3C60 (a represents alkalimetal), but also show explicitly the insulating character of both undoped C60 and full doped C60.

Key words: POTASSIUM COMPOUNDS, DOPE, BAND STRUCTURES, SUPERCONDUCTIVITY, CRYSTAL ORBIT, RUBIDIUM COMPOUNDS, FULLERENES