The molecular smiulation of geometry structure and optical poperties

Abstract

According to DFT theory, the electronic structures of polyimide (N=1, 2, 3, 4) are simulated by using PW1 method. The geometry structure and optical properties of polyimidemolecules are studied. The results show that the middle structures of polyimide (N=1, 2, 3, 4) are consistent. The band gap calculated from the absorption edge of absorption spectra is in agreement with the result of the energy band structure. Furthermore, the relationship between the formation of dielectric function peaks and other spectral characteristics is interpreted.