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Journal of Materials Science

, Volume 46, Issue 1, pp 90–93 | Cite as

Dielectric properties of organosilicons from first principles

  • C. C. Wang
  • R. RamprasadEmail author
Article

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).

Keywords

Dielectric Constant Ionic Contribution Polysilane Constant Tensor Density Functional Perturbation Theory 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

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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Copyright information

© Springer Science+Business Media, LLC 2010

Authors and Affiliations

  1. 1.Chemical, Materials, and Biomolecular Engineering, Institute of Materials ScienceUniversity of ConnecticutStorrsUSA

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