Quantum computational investigation into optoelectronic and topological properties of a synthesized nanocomposite containing Hydroxyapatite-alt-Polyethylene Glycol (HAP/PEG)

This study focuses on the experimental thermal response analysis of a newly synthesized nanocomposite, denoted as HAP/PEG, containing Hydroxyapatite-alt-Polyethylene Glycol. Complementary data obtained from density functional theory (DFT) studies afford insights into the structural and optoelectronic properties of the nanocomposite using the 6–31 g (d, p) and LanL2DZ basis sets in gas phase and water. Reduced density gradient used to identify the non-covalent interaction (RDG-NCI). Intermolecular interactions were quantified and analysed using Hirshfeld surface analysis. Topological analysis, including electron localization function (ELF) and localized orbital locator (LOL) maps, reveals non-covalent interactions. The analysis of natural bond orbitals (NBO) provides insights into the nature and strength of chemical bonds within the nanocomposite. We computed significant nonlinear optical (NLO) characteristics, including dipole moment (μ), polarizability (α), anisotropy of polarizability (Δα), as well as first and second order hyperpolarizabilities (β and γ) using the B3LYP/6–31 g(d, p) method. These results demonstrate that the reported nanocomposite material exhibits a high thermal stability, tuneable optoelectronic properties, and the potential to serve as an excellent second-order NLO material.