Using of cellulose with various nanoparticles as chelating factors in nanovaccines: Density functional theory investigations

Density functional theory (DFT) calculation was carried out to understand the nature of the interactions between Cellulose/single-wall boron nitride nanotube (Ce/SWBNNTs), Fullerene (Ce/C-60), and boron nitride nanosheet (Ce/BNNS) as a delivery system. There are very interesting results. So, the electronic properties are affected and altered. SWBNNTs is very sensitive to the Ce due to it has a higher adsorption energy and total energy with a negative sign, which made the Ce/SWBNNTs is more stable comparing to others nanoparticles. The electronic band gap and the shape of the DOS are changed. Also, there is the smallest value of the chemical hardness, which led to require small exaction energies to transfer electrons. Results demonstrated that all electronic properties of these nanoparticles are enhanced with Ce molecule and became very beneficial in various applications. Then, the authoritative inferences displayed in this study will promote the experimentalists to discover and use these nanoparticles as a carrier of the Ce that can lead to useful to proposal all these nanoparticles, which under study as chelating factors in nanovaccines.