Total electronic energy by tight binding approximation and experimental toughness of three different hybrid polymers

TL;DR

This study uses a modified tight binding approximation to compute the total electronic energy of three hybrid polymers and compares these results with experimental toughness data, finding good qualitative agreement.

Contribution

It introduces a modified tight binding method for calculating electronic energies of amorphous hybrid polymers and compares these with experimental toughness measurements.

Findings

Good qualitative agreement between computed energies and experimental toughness.

Modified tight binding approximation effectively models amorphous hybrid polymers.

Provides insights into structure-property relationships of hybrid polymers.

Abstract

We computed by a modified tight binding approximation, the total electronic energy of three different hybrid polymers: $H-SiO_2$, $CH_3-SiO_2$ and $C_6H_5-SiO_2$. We made the hypothesis that the structures of these polymers are amorphous. Computational results regarding the total electronic energy and experimental data \cite{ferchichi} on the toughness of these three hybrid polymers were compared. A good qualitative agreement was found between computations and experiments.