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采用单元轨道线性组合近似方法对不同端基官能团的聚乙炔体系作了量子化学计算,结果表明卤素对聚乙炔能带结构影响很小,含有氧、氮的官能团(羧基、醛基和硝基)对聚乙炔能带结构有强烈的类似掺杂作用的影响。
Quantum chemical calculations were performed on the polyacetylenes with different terminal functional groups using the linear combination approximation method. The results show that halogen has little effect on the band structure of polyacetylene. The functional groups containing oxygen and nitrogen (carboxyl group, aldehyde group and nitro group) The polyacetylene ribbon structure has a strong similar effect of doping.