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

Volume

1

fYear

2011

fDate

22-24 Aug. 2011

Firstpage

152

Lastpage

154

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;

fLanguage

English

Publisher

ieee

Conference_Titel

Strategic Technology (IFOST), 2011 6th International Forum on

Conference_Location

Harbin, Heilongjiang

Print_ISBN

978-1-4577-0398-0

Type

conf

DOI

10.1109/IFOST.2011.6020990

Filename

6020990