C60掺杂物超导性EHMO晶体轨道研究

本文对晶态C60, K3C60, K6C60, Rb3C60, Rb6C60, RbCs2C60, Rb2CsC60,KRb2C60, K2RbC60, K2CsC60, Na2CsC60, Li2CsC60, Na2RbC60, Na2KC60进行了EHMO三维晶体轨道的能带结构计算。计算结果除了得到能带结构外, 还得到了这类掺杂物的总态密度, 原子与轨道净电荷, 晶体轨道矢量, 单胞内外原子与轨道投影态密度等。利用上述结果不仅可以从理论上说明A3C60的超导性以及C60和A6C60的绝缘性; 而且还得到ln(1/Tc)和-1/NEf之间一种近似的线性关系, 这个结论与BCS理论的预测非常吻合。

EHMO crystal orbital studies on superconductivity of doped C60

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.