Title :
Structure and properties of pizeoelctric polymer designed by unsing first principle calculation
Author :
FAN, Hui-qing ; Wang, Wei-jia ; Wang, Zhi-ying
Author_Institution :
Sch. of Mater. Sci. & Eng., Northwestern Polytech. Univ., Xi´´an
Abstract :
The internal rotations (of dimer models), geometries, energies, vibration spectra, dipole moments and molecular polarizabilities of poly (vinylidene fluoride) (PVDF) of alpha- and beta-chain models were studied with the first principle density functional theory (DFT). Electric properties of PVDF affected by chain lengths were examined. The chain length was also discussed to determine the chain stabilities and conformations, which are coincided with the experimental results.
Keywords :
ab initio calculations; density functional theory; molecular configurations; piezoelectric materials; polymer structure; polymers; alpha-chain model; beta-chain model; chain conformations; chain stability; density functional theory; dimer models; dipole moments; first principle calculation; internal rotations; molecular polarizabilities; piezoelectric polymer; poly(vinylidene fluoride); vibration spectra; Density functional theory; Design engineering; Geometry; Laboratories; Materials science and technology; Piezoelectricity; Polarization; Polymers; Solid modeling; Stability; Piezoelectric polymer; density function theory; fist principle; structure and property;
Conference_Titel :
Piezoelectricity, Acoustic Waves, and Device Applications, 2008. SPAWDA 2008. Symposium on
Conference_Location :
Nanjing
Print_ISBN :
978-1-4244-2891-5
DOI :
10.1109/SPAWDA.2008.4775849
