聚乙炔-聚氟乙烯和聚乙烯-聚氟乙烯准一维链界面态的从头计算
Ab initio Calculations of the Interface States of Polyacetylene-Polyvinylfluoride and Polyethylene - Polyvinylfluoride Quasi-one-dimensional Chains
摘要：
采用基于格林矩阵理论的从头算自洽场方法，研究了聚乙炔-聚氟乙烯和聚乙烯-聚氟乙烯的界面态。这些国家的不同属性进行了探讨。与第二对的结果相反，第一对的结果表明，聚乙炔的活性电子结构导致了位于聚氟乙烯能隙中的新态，从而提高了第一对中的掺杂几率。结果强调了弯曲带现象的出现，作为所考虑的系统的界面的结果。
英文摘要：
The interface states appearing in polyacetylene-polyvinylfluoride and polyethylene-polyvinylfluoride are determined via an ab initio self consistent field technique based on Green matrix formalism. Different properties of these states are explored. Contrary to the results of the second pair, the results of the first pair showed that the active electronic structure of polyacetylene leads to new states lying in the energy gap of polyvinylfluoride which enhances the doping probability in the first pair. The results emphasize the appearance of bending band phenomenon as a result of the interface of systems considered.
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