Molecular design and characterization of the PANI/yttrium oxide multifunctional nanocomposite material

A detailed density functional theory study was conducted on the nanocomposites formed by polyaniline and yttrium oxide clusters, employing the mixed 6-311G(d,p)/LANL2DZ basis set. The investigation identified the formation of the nanocomposites through strong covalent bonding and moderate electrostatic interactions, resulting in significant binding energies. These interactions contributed to a reduction in the band gap, increased electron activity, and higher chemical reactivity compared to pure polyaniline. The formation of the nanocomposites induced a redshift in the UV–vis absorption spectra, moving the maximum absorption wavelength from the ultraviolet to the visible region, indicating n-type doping. Natural bond orbital analysis confirmed the role of yttrium oxide clusters as electron acceptors, with polyaniline serving as an electron donor.