掺杂聚乙炔导电机理研究

• 作 者: 赵成大 孙燕 付玉洁 王荣顺
• 机 构: 东北师大化学系,东北师大化学系,东北师大化学系,东北师大化学系,
• 出 处: 东北师大学报(自然科学版)
• 发表日期: 1989年03期
• 关键词: 聚乙炔 分子轨道 导电机理 电荷密度 碳原子数 离域 布居 多烯 掺杂剂 几何构型

本文以多烯(17个碳原子)模拟反式聚乙炔链,位于两个多烯链平面之间的钠原子为掺杂剂,用 CNDO/2方法讨论了掺杂聚乙炔的微观导电机理,尝试并分析了用轨道理论的离域方法处理定域问题的具体方法.在我们的计算方法及计算范围内、负电孤子借助于钠原子在两链间跃迂。在低量掺杂情况下,参考链上孤子的存在对这种跃迂起辅助作用;电荷密度、原子轨道布居、能量分割及沿分子轨道形状等的结果同样支持了这一结论.

In this paper, poly (17 carbon atoms) simulated trans-polyacetylene chains, sodium atoms located between two polyene chain planes as dopants, the micro-conductivity mechanism of doped polyacetylene was discussed by CNDO / 2 method, Attempts and analyzes the specific method to deal with the localization problem by using the orbit theory of the delocalization method.In our calculation method and calculation range, the negatively charged soliton transforms between the two chains by means of sodium atom. The existence of solitons on the reference chain aids this jump at low doping levels; this is also supported by the results of charge density, atomic orbit population, energy partitioning, and molecular orbital shape.