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化学学报
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化学学报 ›› 1993, Vol. 51 ›› Issue (11): 1066-1069. 上一篇    下一篇

研究论文

ClO~4^-在聚并苯分子表面的吸附行为及其电子性质

王荣顺;苏忠民;傅玉洁;张景萍;陈晓兵   

  1. 东北师范大学化学系;东北师范大学测试中心
  • 发布日期:1993-11-15

Adsorption behavior of ClO~4^- on the surface of the polyacene molecule and its electronic properties

WANG RONGSHUN;SU ZHONGMIN;FU YUJIE;ZHANG JINGPING;CHEN XIAOBING   

  • Published:1993-11-15

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采用量子化学CNDO/2法, 从理论上探讨了ClO~4^-在聚并苯表面的吸附行为。ClO~4^-在聚并苯分子中C=C双键、C-C单键中点上方为稳定吸附位, 前者吸附能最大。在其它位置吸附的ClO~4^-极易向该点迁移。EHMO-CO能带结构计算指出:ClO~4^-掺杂聚并苯中, ClO~4^-处在洞位、双键桥位及氢键位时, 体系的导电性能较好, 而作为电极材料, 洞位可能是吸附与脱附的最佳位置。

关键词: 高氯酸, 微分重叠全忽略近似, 能带结构, 表面吸附, 聚并苯, 电子性质

The adsorption behavior and electronic properties of ClO4- in polyacene are studied by using quantum chem. CNDO/2 method. Stable adsorption sites of ClO4- are found over the midpoint of chem bonds C:C and C-C of polyacene mol., and in the former site larger adsorption energy is given rise to. ClO4- is also easy to migrate towards C:C and C-C when it is adsorbed on the other sites. It is demonstrated by the comparison of energy band structures that the doped system has stronger conductivity if ClO4- is adsorbed at the hole site and bridge site of C:C, or the site forming H bond.

Key words: PERCHLORIC ACID, CNDO APPROXIMATION, BAND STRUCTURES, SURFACES ADSORPTION

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