作　　者： ; ; ;

机构地区： 吉林大学电子科学与工程学院集成光电子学国家重点联合实验室

出　　处： 《物理学报》 2007年第7期4085-4088,共4页

摘　　要： 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%.

关 键 词： 并五苯 同质异相体 分子间势能 能带计算

领　　域： [理学] [理学]