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

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Abstract

The geometry, energy, internal rotation barrier, dipole moment, and molecular polarizability of the α- and β-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 β conformation increases and the energy difference per monomer unit between the β- and α-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 β-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).

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Acknowledgments

This work was supported by the Shaanxi Province Education Ministry Research Foundation (11JK0559) and Shaanxi University Technology (SLGQD0709). Some of the calculations were performed at the High Performance Computing Center of Northwestern Polytechnical University.

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Authors and Affiliations

  1. School of Chemical and Environmental Sciences, Shaanxi University of Technology, Hanzhong, Shaanxi, 723001, People’s Republic of China

    Zhi-Yin Wang & Qiong Xu

  2. School of Natural and Applied Sciences, Northwestern Polytechnical University, Xi’an, Shaanxi, 710072, People’s Republic of China

    Ke-He Su

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  1. Zhi-Yin Wang
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  2. Ke-He Su
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Correspondence to Zhi-Yin Wang.

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Wang, ZY., Su, KH. & Xu, Q. Does the copolymer poly(vinylidene cyanide–tricyanoethylene) possess piezoelectricity?. J Mol Model 18, 4699–4708 (2012). https://doi.org/10.1007/s00894-012-1466-4

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