反式聚乙炔元激发的实坐标空间研究

利用Kronig-Penny方势阱模型,在实坐标空间中研究了反式聚乙炔的元激发,并将结果与常用的k空间Su-Schrieffer-Heeger(SSH)模型作了比较。通过比较发现,实坐标空间的模型不但可以得出与SSH模型一致的晶格位形、孤子和极化子的分立能级,而且能更加准确地得出元激发的电子态密度和电荷密度分布,在理解聚合物中各种元激发的特性时具有重要的意义。

Study on Elementary Excitations in Trans-polyacetylene with the Real Space Kronig-Penny Model

With the real space Kronig-Penny(KP) model,we investigate different elementary excitations in trans-polyacetylene,and compare the results with those obtained by the Su-Schrieffer-Heeger(SSH) model.The characteristics(local lattice distortion and discrete energy levels)for both the soliton and the poaron,accepted by the SSh model,can also be found with the KP model.In addition,it should be mentioned that we can get more exact charge density distribution and density of electronic states for the excitations.The studies reveal that the KP model i necessary for understanding the characteristics of different elementary excitations in polymers.