钾铷掺杂晶态C_(60)的电子结构与超导性的研究  

THE RELATION OF ELECTRONIC STRUCTURE AND SUPERCONDUCTIVITY OF CRYSTALLINGE DOPEND C_(60)

作　　者：曹阳[1] 陈良进[1] 陈波[1] 冯建文[1] 陈凯先[2] 稽汝运[2] 

机构地区：[1]苏州大学化学系 [2]中国科学院上海药物研究所

出　　处：《苏州大学学报（自然科学版）》1994年第4期371-377,共7页Journal of Soochow University(Natural Science Edition)

摘　　要：本文用紧束缚法的EHMO晶体轨道程序分别对晶态C_(60),K_3C_(60)和Rb_3C_(60)进行了三维能带结构的计算,并得到了一系列过去未曾过报导过的原子投影态密度,轨道重叠布居,原子重叠布居,原子电荷,晶体轨道矢量等数据。从这些能带图中可以充分说明三种物质的区别,并可解释C_(60)的绝缘性以及K_3C_(60),Rb_3C_(60)成超导性。Three dimensional EHMO crystral orbital calculations for crystalline C60>K3C60 and Rb3C60,, are reported. The ground states of undoped solid C60 is found to be insulating with a direct energy gap of 1. 7eV at P. In contrast ,K3C60 and Rb3C60 forms a metallic conducting phase with a set of three half-filled bands crossing the Fermi level which isrfound to be located close to a peak of the density of state. The character of crystal orbitals near the Fermi level for both K3C60 and Rb3C60 is completely carbon-like. In both cases the K atoms and Rb atoms are almost fully ionized and C60 molecules could form a stable negtive charge state with three additional electrons. The projected DOS of K and Rb atoms near the Fermi-level and the overlap populations between K and Ca all neglectable.

关 键 词：掺杂 电子结构 碳60 超导性 钾 铷 

分 类 号：O613.71[理学—无机化学] O511.2[理学—化学]