Does the copolymer poly(vinylidene cyanide-tricyanoethylene) possess piezoelectricity?

作者：Wang, Zhi-Yin^*; Su, Ke-He; Xu, Qiong

来源：Journal of Molecular Modeling, 2012, 18(10): 4699-4708.

DOI：10.1007/s00894-012-1466-4

• Polymer physical chemistry
• Ab initio calculations
• Piezoelectricity
• Electronic structure
• Structure-property relations

The geometry, energy, internal rotation barrier, dipole moment, and molecular polarizability of the alpha- and beta-chain models of poly(vinylidene cyanide-tricyanoethylene) [P(VDCN-TrCN)] were studied with density functional theory at the B3PW91/6-31G(d) level. The effects of the chain length and the TrCN content on the copolymer chain stability, the chain conformation, and the electrical properties of P(VDCN-TrCN) were examined and compared with those of poly(vinylidene fluoride-trifluoroethylene) and PVDCN to gauge whether P(VDCN-TrCN) would be expected to possess substantial piezoelectricity. The results of this study showed that the stability of the beta conformation increases and the energy difference per monomer unit between the beta- and alpha-chains decreases with increasing TrCN. However, introducing TrCN into VDCN will not significantly enhance the radius of curvature of the P(VDCN-TrCN) chains. The average dipole moment per monomer unit in the beta-chain is affected by the chain curvature and the TrCN content. The amount of piezoelectricity present in P(VDCN-TrCN) is slightly smaller than that in PVDCN, and is less than that in poly(vinylidene fluoride-trifluoroethylene).

• 出版日期2012-10
• 单位西北工业大学; 陕西理工大学