掺杂C_(60)的能带与超导性的量子化学研究  

QUANTUM CHEMICAL STUDIES ON BAND STRUCTURE AND SUPERCONDUCTIVITY OF DOPED C_(60)

作　　者：曹阳[1] 陈良进[1] 陈波[1] 稽汝运[2] 陈凯先[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388-391,共4页Journal of Soochow University(Natural Science Edition)

摘　　要：自从1991年Hebard等人报道了掺钾C_(60)薄膜的超导性并且确定超导相为K_3C_(60),超导转变温度高达T_c=18K后引起了物理学家,化学家与材料科学家的极大兴趣,人们在这方面进行了大量的理论与实验研究工作,不久Rosseinsky等人报道了Rb_3C(60)具有超导性(T_c=28),Tanigaki等人报道了Rb_2C_sC_(60)的T_=31K以及RbCs_2Cs_C_(60)的T_∝=33K.同时人们在探讨超导机理方面作大量工作,提出了多种解释,BCS理论是最早用来解释掺杂C_(60)超导性的理论之一,根据这一理论超导起因于晶格间电子与声子的强偶合作用。In this paper we report the three dimensional EHMO crystal orbital calcula-tios6C60 Rb3C60 RbRC60 RbCs2C60 Rb2C3C60 KRb2C60 K2CsC60, K2RbC60 Na2CsC60, Li2CsC60 N2RbC60,Na2KC60 Ca3C60 and Ca5C60 Our calculation results include the precise band structures, density of states , me charges of both atoms and orbitals, crystal orbital vectors .various overlap populations between different atoms and different orbitals with or outside the u-nit cell and various projected density of states. All these useful information could not only explain the superconductivity of A3C60(Where Arepresents and alkalimetal )and Ca5C60,but also show explicitly the insulting character of both undoped C60 and fully doped A6C60.

关 键 词：碳60 能带 超导性 量子化学 掺杂 

分 类 号：O613.71[理学—无机化学] O511.2[理学—化学]