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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 electrosta...

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Bibliographic Details
Published in:Computational and theoretical chemistry 2024-11, Vol.1241, p.114904, Article 114904
Main Authors: Burganova, Regina M., Kaviani, Sadegh, Piyanzina, Irina I., Nedopekin, Oleg V.
Format: Article
Language:English
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Summary: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. [Display omitted] •PANI interacts with (Y2O3)n clusters via strong covalent and electrostatic bonds.•Yttrium oxide clusters act as electron acceptors and PANI behaves as electron donor.•Nanocomposites demonstrate higher reactivity compared to pristine polymer.•Nanocomposites exhibit a shift in absorption wavelength from UV to visible region.
ISSN:2210-271X
DOI:10.1016/j.comptc.2024.114904