一维酞菁聚合物的从头算晶体轨道研究

用密度泛函自洽场晶体轨道方法计算了几种一维酞菁聚合物及其取代衍生物的能带结构和电子性质,得到这些聚合物均是半导体.研究发现,聚合方式和共轭程度的差异不仅影响能隙的大小,而且影响能带的形状.取代基对聚合物能带形状的影响不大,但取代基的电子特性对能带的位置高低起到一定的作用.

Ab initio Study on Crystal Orbital of One-dimensional Phthalocyaninato Polymers

The band structures and electronic properties of several phthalocyaninato polymers and their derivatives are calculated by using the ab initio self-consistent-field crystal orbital method based on density functional theory. The calculated results show that these polymers are semiconductors. The differences in polymeric manner and degree of conjugation not only affect the energy gaps but also the band structures. The substituents almost have no influence on the band patterns of the corresponding polymers, but its electronic characteristics influences the band levels.