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Insights into the Fe³⁺ Doping Effects on the Structure and Electron Distribution of Cr₂O₃ Nanoparticles.

ABSTRACT: Herein, we carefully investigated the Fe³⁺ doping effects on the structure and electron distribution of Cr₂O₃ nanoparticles using X-ray diffraction analysis (XRD), maximum entropy method (MEM), and density functional theory (DFT) calculations. We showed that increasing the Fe doping induces an enlargement in the axial ratio of c/a, which is associated with an anisotropic expansion of the unit cell. We found that as Fe³⁺ replaces Cr in the Cr₂O₃ lattice, it caused a higher interaction between the metal 3d states and the oxygen 2p states, which led to a slight increase in the Cr/Fe-O1 bond length followed by an opposite effect for the Cr/Fe-O2 bonds. Our results also suggest that the excitations characterize a well-localized bandgap region from occupied Cr d to unoccupied Fe d states. The Cr₂O₃ and Fe-doped Cr₂O₃ nanoparticles behave as Mott-Hubbard insulators due to their band gap being in the d-d gap, and Cr 3d orbitals dominate the conduction band. These findings suggest that the magnitude and the character of the electronic density near the O atom bonds in Cr₂O₃ nanoparticles are modulated by the Cr-Cr distances until its stabilization at the induced quasi-equilibrium of the Cr₂O₃ lattice when the Fe³⁺ doping values reaches the saturation level range.

SUBMITTER: Santos C

PROVIDER: S-EPMC10059910 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature

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Insights into the Fe3+ Doping Effects on the Structure and Electron Distribution of Cr2O3 Nanoparticles.

Santos Cledson C Attah-Baah John M JM Junior Romualdo S Silva RSS Mâcedo Marcelo A MA Rezende Marcos V S MVS Matos Robert S RS Ţălu Ştefan Ş Trong Dung Nguyen DN da Paz Simone P A SPA Angélica Rômulo S RS Ferreira Nilson S NS

Nanomaterials (Basel, Switzerland) 20230308 6

Herein, we carefully investigated the Fe3+ doping effects on the structure and electron distribution of Cr2O3 nanoparticles using X-ray diffraction analysis (XRD), maximum entropy method (MEM), and density functional theory (DFT) calculations. We showed that increasing the Fe doping induces an enlargement in the axial ratio of c/a, which is associated with an anisotropic expansion of the unit cell. We found that as Fe3+ replaces Cr in the ...[more]

PMID: 36985876

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Project description:Studies on molecular co-crystal type materials are important in the design and preparation of easy-to-absorb drugs, non-centrosymmetric, and chiral crystals for optical performance, liquid crystals, or plastic phases. From a fundamental point of view, such studies also provide useful information on various supramolecular synthons and molecular ordering, including metric parameters, molecular matching, energetical hierarchy, and combinatorial potential, appealing to the rational design of functional materials through structure-properties-application schemes. Co-crystal salts involving anionic d-metallate coordination complexes are moderately explored (compared to the generality of co-crystals), and in this context, we present a new series of isomorphous co-crystalline salts (PPh4)3[M(CN)6](H3PG)2·2MeCN (M = Cr, 1; Fe, 2; Co 3; H3PG = phloroglucinol, 1,3,5-trihydroxobenzene). In this study, 1-3 were characterized experimentally using SC XRD, Hirshfeld analysis, ESI-MS spectrometry, vibrational IR and Raman, 57Fe Mössbauer, electronic absorption UV-Vis-NIR, and photoluminescence spectroscopies, and theoretically with density functional theory calculations. The two-dimensional square grid-like hydrogen-bond {[M(CN)6]3-;(H3PG)2}∞ network features original {[M(CN)6]3-;(H3PG)4} supramolecular cis-bis(chelate) motifs involving: (i) two double cyclic hydrogen bond synthons M(-CN⋅⋅⋅HO-)2Ar, {[M(CN)6]3-;H2PGH}, between cis-oriented cyanido ligands of [M(CN)6]3- and resorcinol-like face of H3PG, and (ii) two single hydrogen bonds M-CN⋅⋅⋅HO-Ar, {[M(CN)6]3-;HPGH2}, involving the remaining two cyanide ligands. The occurrence of the above tectonic motif is discussed with regard to the relevant data existing in the CCDC database, including the multisite H-bond binding of [M(CN)6]3- by organic species, mononuclear coordination complexes, and polynuclear complexes. The physicochemical and computational characterization discloses notable spectral modifications under the regime of an extended hydrogen bond network.

Dataset Information

Insights into the Fe³⁺ Doping Effects on the Structure and Electron Distribution of Cr₂O₃ Nanoparticles.

Publications

Insights into the Fe<sup>3+</sup> Doping Effects on the Structure and Electron Distribution of Cr<sub>2</sub>O<sub>3</sub> Nanoparticles.

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