Title :
The molecular smiulation of geometry structure and optical poperties
Author :
Jiaqi Lin ; Jing Leng ; Qingguo Chi
Author_Institution :
Key Lab. of Educ., Harbin Univ. of Sci. & Technol., Harbin, China
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.
Keywords :
density functional theory; dielectric function; energy gap; polymers; PW1 method; absorption edge; absorption spectra; band gap; density functional theory; dielectric function; electronic structures; energy band structure; geometry structure; molecular simulation; optical properties; polyimide molecules; spectral property; Absorption; Adaptive optics; Approximation methods; Optical polymers; Solids; first principle; geometry structure; optical properties; polyimide;
Conference_Titel :
Strategic Technology (IFOST), 2011 6th International Forum on
Conference_Location :
Harbin, Heilongjiang
Print_ISBN :
978-1-4577-0398-0
DOI :
10.1109/IFOST.2011.6020990
