并五苯同质异相体中分子间势能与能带计算

Intermolecular potential energy and band calculation in polymorphs of pentacene

采用Born-Mayer-Haggins对势模型,分析了并五苯分子间势能及其相互作用.用紧束缚模型计算了两种并五苯同质异相体结构的能带宽度.计算带宽随温度升高减小8%—14%.

Pentaeene crystallizes in a layered structure with a herringbone arrangement within the layers. There exist several polymorphs of pentacene. Identification of these pentacene polymorphs is especially important as the electronic properties depend strongly on the stacking of the molecules within the layers. In this paper the intermolecular potential energy of the pentacene crystal is represented by Born-Mayer-Haggins pair potential model. We have performed electronic band structure calculation based on the tight-binding model for the two polymorphic crystal structures of pentacene. The calculated bandwidth reduction in going from OK to room temperature is of the order of 8%--14%.