摘要
将聚二乙炔主链简化为有限的一维复式碳原子链,利用紧束缚近似,在周期性和非周期性边界条件下,考虑π电子在最近邻的跳跃,计算和分析了不同数目聚二乙炔单体聚合而成的有限一维原子链的能谱和态密度,揭示了聚二乙炔电子结构的基本特点。
Since the carbon atoms on the polydiacetylenes chain are connected with the single bond, double and triple bond, we assume that the polydiacetylenes chain may be simplified as the one-dimensional finite compound lattice model. By using the tight-binding approximation and considering the nearest-neighbor hopping of π electron, the energy spectra and density of states are calculated for this model with the lattice number from 12 to 70 under the periodic and aperiodic boundary conditions. The results under two kinds of boundary conditions are compared. The effects of the chain length and hopping parameters on the band width and energy gap are discussed. In addition, some of the electronic properties of polydiacetylenes are primarily revealed.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2004年第2期285-290,共6页
Journal of Atomic and Molecular Physics
关键词
紧束缚近似
聚二乙炔
电子特性
态密度
Tight-binding approximation
Polydiacetylenes
Electronic property
Density of states
