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Dielectric properties of organosilicons from first principles

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Abstract

Density functional perturbation theory calculations have been performed to determine the dielectric constant of Si “doped” polyethylene (PE). Substitution of C atoms in PE by Si ranging from 0 to 100% has been considered. Both the electronic and ionic contributions to the dielectric constant increase with increasing Si content. These increases are attributed, respectively, to enhanced σ conjugation and increased IR vibrational intensity of modes involving Si containing bonds (owing to their softness and polarity).

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Acknowledgements

This paper is based upon work supported by the Office of Naval Research. The authors would also like to thank Steve Boggs for a critical reading of the manuscript and several useful discussions.

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Authors and Affiliations

  1. Chemical, Materials, and Biomolecular Engineering, Institute of Materials Science, University of Connecticut, 97 N. Eagleville Road, Storrs, CT, 06269, USA

    C. C. Wang & R. Ramprasad

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  1. C. C. Wang
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  2. R. Ramprasad
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Correspondence to R. Ramprasad.

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Wang, C.C., Ramprasad, R. Dielectric properties of organosilicons from first principles. J Mater Sci 46, 90–93 (2011). https://doi.org/10.1007/s10853-010-4830-8

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