C_(60)掺杂物超导性EHMO晶体轨道研究  

EHMO Crystal Orbital Studies on Superconductivity of Doped C_(60)

作　　者：曹阳[1] 冯建文[1] 滕有西 陈文建[2] 陈良进 

机构地区：[1]苏州大学化学系,苏州215006 [2]扬州大学化学系,扬州225002 [3]波士顿大学化学系

出　　处：《化学学报》1997年第2期105-109,共5页Acta Chimica Sinica

基　　金：国家自然科学基金资助项目

摘　　要：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.The three dimensional EHMO crystal orbital calculations 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.

关 键 词：掺杂 超导 EHMO-CO 碳60 能带结构 

分 类 号：O511.2[理学—低温物理]