晶态C_（60），K_3C_（60），K_6C_（60）的能带计算  

BAND STRUCTKUE STUDIES ON CRYSTALLINE C_(60),K_3C_(60),K_6C_(60)

作　　者：曹阳[1] 陈良进[1] 陈波[1] 冯建文[1] 陈文建[1] 莫镰 

机构地区：[1]苏州大学化学系,扬州师范学院化学系,山东师范大学物理系

出　　处：《化学研究与应用》1995年第3期245-249,共5页Chemical Research and Application

摘　　要：本文用紧束缚法的ＥＨＭＯ三维晶体轨道程序进行计算求得了Ｃ＿（６０），Ｋ＿３Ｃ＿（６０）和Ｋ＿６Ｃ＿（６０）的能带结构，并得到了一系列过去未曾见过报导的原子投影态密度、轨道、原子重叠布据、原子电荷、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Ｋ＿３Ｃ＿（６０）的超导性和Ｃ＿（６０）与Ｋ＿６Ｃ＿（６０）的绝缘性。Three dimensional EHMO crystal orbital calculations for crystalline C_(60),K_3C_(60)and K_6C_(60) arereported. The ground states of both undoped solid C_(60)and fully doped K_6C_(60) is found to be insutating wlth an indirect energy gap of 1.2eV and 0.9eV respotively. In contrast,K_3C_(60) forms a metallic conducting phase with a set of three half-filled bands crossing the Fermi level which is found tobe located colse to a peak of the density of state. The character of crystal orbitais near the Fermilevel for both K_3C_(60)and K_6C_(60) is completely earbon-like,In beth cases,the K atoms are almost fullv ionized and C_(60) molecules could form a stable negtive charge state with three to six additionalelectrons. It is neglectable for the projeced DOS of K atoms near the Femi-level and the oyerlappopulations between K and C.

关 键 词：碳原子簇 碳60 能带结构 轨道矢量 紧束缚法 

分 类 号：O635.1[理学—高分子化学] O641.121[理学—化学]