Open Access Received:   |   Accepted:   |   Published:

DFT INVESTIGATION OF CHITOSAN/HYDROXYAPATITE INTERACTION FOR NANOCOMPOSITE CREATION

Nurgaliev I.N., Burkhanova N.J., Rashidova S.Sh.

Institute of Polymer Chemistry and Physics, Tashkent, Uzbekistan

---

Abstract. The interaction between hydroxyapatite (HA) and chitosan (CS) is discussed in terms the electronic properties using Density Functional Theory (DFT) method. According to the calculation data, CS interacts through its hydrogen bonding with OH⁻, Ca²⁺ and PO₄³⁻ of HA. The results indicate that there is no charge transfer and no ionization as a result of the proposed interactions. A decrease in band gap took place due to HA/CS interactions. The present computational work of nanosized particles postulate that stable blends are obtained in terms of the calculated thermodynamic parameters. The increased total dipole moment and decreased band gap energies dedicate these nanocomposites for many medical applications.

---

Key words. chitosan, hydroxyapatite, DFT, nanocomposite, modeling.


DOI: http://uzpolymerjournal.com/articles/article.php?id=230208

*Corresponding author: Nurgaliev I.N., Institute of Polymer Chemistry and Physics, Tashkent, Uzbekistan.

Citation: Nurgaliev I.N., Burkhanova N.J., Rashidova S.Sh., DFT INVESTIGATION OF CHITOSAN/HYDROXYAPATITE INTERACTION FOR NANOCOMPOSITE CREATION. Uzbekistan Journal of Polymers, Vol. 2(2) 2023: pp.79-86. DOI: http://uzpolymerjournal.com/articles/article.php?id=230208

©2023 Uzbekistan Journal of Polymers