一维酞菁化合物能带结构研究

Theoretical Study on the Energy Band Structure of One Dimensional Phthalocyanine Compounds

本文用EHMO紧束缚带方法研究了一维酞菁配合物MPc和MPcL的能带结构。计算结果表明,酞菁环氧化后电导率增加不仅是因为产生了部分充满带,而且能带结构发生了显著变化。MPc配合物导电机理与金属原子有关,Fe、Mn、Pt等能通过d_z^2带导电;Ni、Cu等则不能。讨论了堆积方式和层间距对MPc以及桥基对MPcL能带的影响。并用近似方法计算了非理想堆积的能带结构。

The energy band structure of 1-d phthalocyanines MPc and MPcL is studied by means of the tight-binding EHMO method in this paper. The results show that the increase in conductivity of MPc as oxidized is due to not only the rise of partially filled bands but also the significant changes of the energy band structure. The conductivity mechanism of MPc is associated with metals involved, some (Fe, Mn, Pt etc.) give rise to electrical conductivity through d(_z^2), bands, however, some do not. The influence of stack forms and ring-ring distance on the energy bands of MPc and bridiging ligands on the energy bands of MPcL are discussed. The energy band struetures of non-ideal stack structure are also calculated approximately.