Structure and properties of pizeoelctric polymer designed by unsing first principle calculation

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.