棒状碳硼聚合物的电子性质研究(英文)  

STUDY ON ELECTRONIC PROPERTIES OF RIGID-ROD POLYMER CARBORODS

作　　者：曹阳[1] 冯建文[1] 滕有西 陈波 

机构地区：[1]苏州大学化学系,215006 [2]美国Alabama大学化学系

出　　处：《苏州大学学报（自然科学版）》1996年第2期82-85,共4页Journal of Soochow University(Natural Science Edition)

摘　　要：本文运用一维晶体轨道从头算方法研究棒状聚合物(1,12—C_2B_(10)H_(10))n的电子性质和能带结构.研究结果包括总能量、能带结构和电荷分布.能隙显示该聚合物是绝缘体,导带和价带的带宽很窄,说明电子流动性较差。硼和碳原子在体系中均带负电荷,说明没有共轭链形成.The present paper covers the studies on the electronic prop-ertry and energy band structure of rigid - rod polymer: (1,12-C2B10 H10)n. By use of ab intio crysrtal orbital computation, the total energy, band structure and electronic charge distribution results are obtained. Large value of energy gap shows that this polymer is an insulater, small Bandwidth of both valence and conduction band shows its poor electronic flowing capability. The electronic charges on all boron and carbon atoms are negative, no conjugated chain is formed.

关 键 词：导电性 碳硼化合物 棒状聚合物 能带结构 

分 类 号：O635.1[理学—高分子化学]