The Molecular Smiulation of Geometry Structure and Optical Poperties

摘要：

According to DFT theory, the electronic structures of polyimide (N=l, 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=l, 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.

关键词： polyimide first principle geometry structure optical properties

作者: Jiaqi Lin Jing Leng Qingguo Chi

作者单位: Key Laboratory of Education of Harbin University of Science and Technology,Harbin,150080,China

会议类型: 国际会议

会议名称: The 6th International Forum on Strategic Technology(IFOST 2011)(第六届国际战略技术论坛)

会议地点: 哈尔滨

会议语种:英文

页码: 152-154

在线出版日期: 2011-08-22（万方平台首次上网日期，不代表论文的发表时间）