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

Abstract

International audienceWe computed by a modified tight binding approximation, the total electronic energy of three different hybrid polymers: H-Sio(2), CH3-SiO2 and C6H5-SiO2. We made the hypothesis that the structures of these polymers are amorphous. Computational results regarding the total electronic energy and experimental data [1] on the toughness of these three hybrid polymers were compared. A good qualitative agreement was found between computations and experiment

Progressively Doping Graphene with S i: from Graphene to Silicene, a Numerical Study

“…Figure 8 is the total electronic energy as a function of the percentage of S i atoms within the nanosheets. This total electronic energy shows the mechanical stability of the studied nanosheets because it is linked to the strength of the covalent bonds (Olivi-Tran, 2010). We see that as the total electronic energy is decreasing in absolute value, the mechanical stability is decreasing.…”