Dielectric properties of organosilicons from first principles
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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).
KeywordsDielectric Constant Ionic Contribution Polysilane Constant Tensor Density Functional Perturbation Theory
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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