Theoretical and experimental investigation of the effects of Pr dopant on the electronic band structure, thermal, structural, in vitro biocompatibility of Er-based hydroxyapatites

• Published in: Journal of molecular structure Vol. 1280; p. 135095
• Main Authors: Ahmed, Lana Omar, Bulut, Niyazi, Osmanlıoğlu, Fatih, Tatar, Beyhan, Kebiroglu, Hanifi, Ates, Tankut, Koytepe, Suleyman, Ates, Burhan, Keser, Serhat, Kaygili, Omer
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.05.2023
• Subjects: Bandgap; Hydroxyapatite; Spectroscopic analysis; X-ray diffraction; X-ray diffraction; Spectroscopic analysis; Hydroxyapatite; Bandgap
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2023.135095

•The highest and lowest electronegativity of the Pralsetinib have been investigated.•The active site of the molecule has been defined using the Fukui functions calculations.•The effects of structural polarity on the absorption peak of Pralsetinib have been explored•The energy gap between HOMO and LUMO has been found to be 2.126 eV. Pr and Er co-doped hydroxyapatites (HAps) have undergone their first theoretical and experimental research. Pr content was changed in 0.13 percent increments from 0.13 to 0.78 percent. Er content was kept constant at 0.39 at.%. Theoretical results demonstrated an increase in the density from 3.154 to 3.179 g cm−3, as well as steady decreases in the bandgap from 4.1739 to 4.0618 eV. X-ray diffraction (XRD) patterns point out that all the samples consist of the single phase of the HAp. The crystallinity decreased steadily with adding of Pr. Pr-content has a considerable impact on all the XRD-related parameters, thermal behavior and morphology. The cell viability was affected by the co-dopant content, and this value was found to be higher than 83% for all the samples.