Journal of Inorganic and Organometallic Polymers and Materials最新文献

Microsized single-crystal La_0.47Sr_0.53MnO₃ (LSMO), were synthesized by a conventional solid-state reaction at high temperature. The X-ray diffraction patterns showed the presence of a single phase perovskite. Different structural models have been used but the best rietveld fits have been found using a rhombohedral(Roverline{3 }c left({C}_{3v}^{6}right), a=bapprox sqrt{2}{a}_{p}, capprox 2sqrt{3}{a}_{p} , Z=6). The rhombohedral structure is characterized by multicomponent octahedral tilt about a threefold axis ({a}^{-}{a}^{-}{a}^{-}) according to Glazer’s classification scheme and ({phi }_{x}^{-}{phi }_{y}^{-}{phi }_{z}^{-}) in Aleksandrov tilt systems. We explored various techniques to determine the size of the crystallites. These techniques included the Monshi-Scherrer method (MSM), Williamson-Hall Method (WHM), Size-Strain Plot (SSP), and Halder-Wagner Method (HWM). Among all these methods, Williamson-Hall was considered the most effective as it facilitates the assessment of the energy density, lattice stress, lattice strain, and crystallite size within the synthesized crystal. We compared the results obtained from each model to analyze the variations in the data. The findings confirmed a relationship between the particle sizes in the Size Strain Plot and the Williamson-Hall method.

An efficient and straightforward solvent–free method for synthesizing triaryl imidazole derivatives via a one–pot, three–component cyclocondensation reaction is reported. Reusable La⁺³– doped mixed ferrite Nanocrysatline served as effective nanocatalysts. Structural characterization by X–ray diffraction (XRD) and Rietveld refinement confirmed a cubic spinel structure accompanied by a minor LaFeO₃ phase. Surface morphology and particle size were examined through scanning and transmission electron microscopy (SEM and TEM), revealing nanoscale particles with slight agglomeration. Magnetic properties evaluated by vibrating sample magnetometry (VSM) facilitated facile catalyst recovery. Optimization of reaction parameters, including temperature, catalyst loading, and reaction time, led to high yields (96%) and significantly reduced reaction (25 min) durations. The protocol demonstrates cost–effectiveness, environmental friendliness, and excellent catalyst recyclability over multiple cycles. This sustainable synthetic approach offers a practical and green route to pharmaceutically important triaryl imidazole derivatives.

The present work investigates the electrochemical sensing of lead ions, which are prevalent groundwater pollutants in both water and soil. It emphasizes chemical and green synthesis of lanthanum oxide from Sesbania grandiflora and Moringa oleifera leaves, synthesized through the hydrothermal route. Structural and morphological properties were investigated through X-ray diffraction (XRD), Fourier Transform Infrared (FTIR) spectroscopy, X-ray Photoelectron Spectroscopy (XPS), Field Emission Scanning Electron Microscopy (FESEM), and High-Resolution Transmission Electron Microscopy (HRTEM). XRD analysis confirmed the body-centered cubic phase structure of lanthanum oxide, with crystallite sizes of AOH, MOH, and LOH measured at 1.58 nm, 1.935 nm, and 13.034 nm, respectively. XPS spectrum revealed the presence of lanthanum at La 3d_3/2 and La 3d_5/2, with oxygen at the O1s spectrum. HRTEM images confirmed an irregular cubic structure, with mean particle sizes of AOH, MOH, and LOH measured at 31.83 nm, 46.28 nm, and 48.31 nm, respectively. AOH based lanthanum oxide have a high surface area compared to other materials with smaller particles size. The electrochemical performance of the synthesized lanthanum oxide materials was assessed for lead ion detection. Among the three samples, Sesbania grandiflora leaf-derived lanthanum oxide showed the highest sensitivity, with a response of 62.63 µA µM⁻¹ cm⁻², a detection limit of 0.215 µM, and a quantification limit of 0.708 µM with a linear detection range of 1–10 µM. These results demonstrate the potential of green-synthesized lanthanum oxide from Sesbania grandiflora leaves (AOH) for eco-friendly monitoring of heavy metal pollutants.

In this study, cobalt oxide nanoparticles were synthesized using a green extraction method, with Aloe vera serving as a bio-reducing agent. The synthesized nanoparticles were characterized using Fourier Transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM), and Energy-Dispersive X-ray Spectroscopy (EDX) to confirm the presence of functional groups, analyze surface morphology, and identify elemental composition. Following successful synthesis, the biological activity of the nanoparticles was evaluated. Initially, the minimum inhibitory concentration (MIC) and antimicrobial activity were assessed against Bacillus cereus, Escherichia coli, and Pseudomonas aeruginosa, with the zones of inhibition measured in millimeters after incubation. Subsequently, the electrochemical performance was examined by coating Co₃O₄ nanoparticles onto an aluminum plate (1 × 1 × 0.1 cm) and assembling a symmetric two-electrode supercapacitor cell. Sodium sulfate was used as the electrolyte, and Whatman 41 filter paper served as the separator. The results of the antibacterial and antifungal assays indicated that cobalt oxide nanoparticles exhibited stronger resistance against bacterial strains compared to fungal strains. In electrochemical evaluations, the nanoparticles demonstrated superior performance in Galvanostatic Charge–Discharge (GCD) studies compared to Cyclic Voltammetry (CV). The specific capacitance ranged ~ 183 to 468 F/g, with an energy density of 4.27 mWh/kg and a power density of 2923 mW/kg. These findings suggest that the fabricated supercapacitor is well-suited for high-power, short-duration applications, such as regenerative braking in electric vehicles, pulse energy delivery in sensors, and portable electronic devices.

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The prediction of optical properties from the chemical composition is of great value in developing new materials for optical applications. In this study, an approach for the calculation of the refractive index (RI) of hybrid materials from empirical polarizabilities is presented. Metal–organic frameworks (MOFs) are a prominent class of hybrid inorganic–organic materials with a modular design. This allows the fine-tuning of their optical properties. For the calculation of the RI of hybrid materials like MOFs using empirical electronic polarizabilities, a fragmentation is required. In this process, the MOF is split into its modular components, the linkers and the inorganic building units (IBUs). The electronic polarizabilities of the linkers are calculated using refractivities obtained from organic compounds. To calculate the electronic polarizabilities of the IBUs, the electronic polarizabilities of ions derived from minerals are used. With a combination of these values the MOF’s RI is calculated. Therefore, the Anderson-Eggleton equation is used with an optimized c parameter. This approach was applied to a set of 19 MOFs including Zr-based MOFs and zeolitic imidazolate frameworks (ZIFs). In a first step, the calculated polarizability values of the modular components were compared to theoretical polarizability values obtained from density functional theory (DFT) calculations. In addition, the predicted RI values are validated using HSE06 hybrid DFT calculations and available high quality experimental data. The examination of the MOF set highlighted the use of empirical electronic polarizabilities as a facile approach allowing quantitative predictions of the RI with a mean deviation from the periodic DFT calculations of 1.60%.

Graphical Abstract

This study investigates the enhancement of mechanical and wear properties of polylactic acid (PLA) reinforced with graphene nanoparticles (GNPs) to address PLA’s limitations in wear-intensive environments. By incorporating varying concentrations of GNPs (0.5–2 wt%), significant improvements were observed, with the PLA + 1.5 wt% GNP composite achieving optimal performance. Key findings include a 68.9% increase in hardness and a 67.4% reduction in wear rate compared to pure PLA, attributed to effective nanoparticle dispersion and interfacial bonding. Surface morphology and elemental analysis validated the reinforcement effects, although higher GNP concentrations led to agglomeration, reducing efficiency. These results highlight the potential of GNP-reinforced PLA composites for applications requiring high mechanical strength and wear resistance, particularly in sustainable 3D-printed products. Future research should focus on improving nanoparticle dispersion techniques and exploring dynamic operational conditions to further optimize material performance.

A rare-earth based novel perovskite solid solution 0.5(Na_0.5La_0.5)TiO₃–0.5(BaTiO₃) is synthesized via high temperature reaction–diffusion route and its functional properties are analyzed through comprehensive characterization of data extracted following different experimental techniques. Quantitative analysis of room temperature X-ray diffraction and Raman spectroscopic data suggest formation of solid solution in tetragonal phase with p4mm symmetry. Field emission scanning electron micrograph (FESEM) illustrates polyhedral shaped grains with sizes varying between 100 nm and 800 nm. Fourier Transform Infrared (FTIR) and photoluminescence (PL) spectra study give insight to the molecular and recombination dynamics in the compound. Detail optical characterization of the solid solution via UV–Visible spectroscopy reveals optical band-gap (~ 3.13 eV), Urbach energy (~ 0.116 eV), as well as frequency dependent skin depth, extinction coefficient and optical dielectric properties. These all observations evaluate the compound as a possible future candidate for photovoltaic and optoelectronic applications in near UV region. Complex impedance spectroscopy (CIS) technique is adopted as a probe to get insight into the dielectric polarization, electrical properties and associated relaxation phenomena in the compound. High dielectric constant, low dielectric loss and near stable dielectric behavior in high frequency region up to temperature 600 K suggest materials use in high frequency capacitor applications. The ferroelectric nature of compound is established through observation of diffused dielectric anomaly at 610 K and room temperature hysteresis loop. The predominance of bulk contribution towards overall electrical/transport properties is observed from Nyquist plot study. A strong temperature dependence of bulk dc resistance is suggestive for possible thermistor applications and hence the thermistor parameters are evaluated. The alternating current (AC) conduction spectra at different temperatures are examined through Jonscher’s power law which supports overlapping large polaron tunneling (OLPT) model conduction mechanism in the compound. The thermally activated conduction process follows Arrhenius equation and activation energies over different range of temperatures have been estimated to have knowledge on the charge species involved.

Using first-principles density functional theory (DFT), this study explores the structural, electronic, optical, mechanical, magnetic, vibrational, charge distribution, and anisotropic properties of lead-free halide perovskites LiBX₃ (B = Ca, Ba; X = Cl, Br, I). All compounds crystallize in the cubic Pm3̅m phase, with lattice constants and unit cell volumes increasing as heavier halides are substituted. Tolerance factor analysis confirms the structural stability of these compounds, particularly for Ca-based systems. Electronic structure calculations reveal direct band gaps ranging from 3.75 eV for LiCaCl₃ to 2.33 eV for LiBaI₃, with the gaps decreasing from Cl to I. The partial density of states (PDOS) shows significant hybridization between halide p-states and cation d-states, allowing for the tuning of band dispersions. Optical analyses reveal high absorption coefficients (> 10⁵ cm⁻¹), with iodide compounds exhibiting enhanced dielectric constants, strong reflectivity, and broad optical conductivity spectra, making them suitable for light-harvesting and UV–visible optoelectronic applications. Mechanical stability is confirmed via elastic constants, with Ca-based systems showing higher stiffness and Ba-based iodides demonstrating improved ductility, flexibility, and machinability. Spin-polarized calculations indicate minimal magnetic splitting, confirming non-magnetic ground states. Charge density, Mulliken, and Hirshfeld analyses reveal an increasing covalent character and polarizability from Cl to I, which impacts bonding and charge transport. Anisotropy in elastic moduli further supports their use in flexible devices. Phonon dispersion indicates that Ba-based compounds are dynamically stable, while Ca-based materials exhibit soft modes, suggesting potential lattice instabilities.

Carbon Dots (CDs) are a class of zero-dimensional materials that are considered as the latest addition to the fluorescent family with potential applications in various fields owing to their immense chemical, biological, and physical properties. Although there is increasing interest in the synthesis of highly luminous CDs from biomass and fruits, the use of dangerous chemicals raises severe concerns. Therefore, our goal is to create CDs utilising Moringa leaves without the use of any dangerous chemicals. CDs can be used as reducing agents with good results, however, there aren’t many studies on the subject, which is a major drawback. To verify the reducing power of CDs (MCDs) generated from Moringa leaves, we have carried out the reduction of graphene oxide with the synthesized MCDs. Fluorescent gels based on CDs have emerged as a new class of material with potential applications in bioimaging, photonics, and sensing. CD-based fluorescent gels are made by simply adding CDs into the pre-synthesized gels; hence, we have tried the fabrication of fluorescent gels using MCDs and the triblock copolymer. Thus, prepared gels are added into the polyvinylidene difluoride (PVDF) matrix as a filler to make smart composite films with shape memory characteristics. Hence, this study also intends to create shape memory fluorescent films using CDs for the first time, which will be useful in the domains of biomedicine and anti-counterfeiting.

In this work, we report the facile aqueous synthesis of graphene oxide-FeZnCuInS/ZnS (GO-FeZCIS/ZnS) nanocomposite as a potential dual phototherapeutic agent. The as-synthesised nanocomposite showed a photoluminescence quantum yield (PLQY) higher than that of the undoped QDs and a superior average lifetime. The structural characterisations showed that the nanocomposite was negatively charged (− 40.40 mV) and quasi-spherical, with an average diameter of 33.09 nm. The XRD results revealed that the nanocomposite exhibits a zinc blend structure. The cytotoxicity assay against KM-Luc /GFP malignant fibrous histiocytoma-like cells stably expressing the firefly luciferase gene (KM-Luc) and Breast carcinoma cells (FM3A-Luc) showed that the materials are biocompatible, while the photothermal profiling analysis showed that the material was able to generate a lot of heat with a temperature change of about 45.2 °C which was higher than that of ZnCuInS/ZnS (ZCIS/ZnS) (35.5 °C) and FeZnCuInS/ZnS (FeZCIS/ZnS) (39.3 °C) QDs with singlet oxygen quantum yield of 0.27. The results showed the as-synthesised nanocomposite as a promising therapeutic agent for dual cancer phototherapy.