论文部分内容阅读
本文对晶态C_(60),K_3C_(60),K_6C_(60),Rb_3C_(60),Rb_6C_(60),RbCs_2C_(60),Rb_2CsC_(60),KRb_2C_(60),K_2RbC_(60),K_2CsC_(60),Na_2CsC_(60),Li_2CsC_(60),Na_2RbC_(60),Na_2KC_(60)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A_3C_(60)的超导性以及C_(60)和A_6C_(60)的绝缘性;而且还得ln(1/Tc) 和-1/N_(Ef)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.
In this paper, the crystal structures of C 60, K 60 C 60, K 6 C 60, Rb 3 C 60, Rb 6C 60, RbCs 2 C 60, Rb 2CsC 60, KRb 2 C 60, K 2 RbC 60, K 2CsC_ (60), Na_2CsC_ (60), Li_2CsC_ (60), Na_2RbC_ (60), Na_2KC_ (60) were used to calculate the energy band structure of the EHMO three-dimensional crystal orbitals. In addition to the energy band structure, Total state density of dopants, net charge of atoms and orbits, crystal orbitals vector, density of atomic and orbital trajectories of single and double atoms, etc. The above results can not only explain the superconductivity of A_3C_ (60) and C_ (60) And A_6C_ (60), but also an approximate linear relationship between ln (1 / Tc) and -1 / N_ (Ef), which is in good agreement with the prediction of BCS theory.