Electron Density Map Research Articles

Intra and interatomic energy contributions in the photophysical relaxation of small aromatic molecules

AbstractA theoretical study of the non‐radiative photophysical relaxation mechanisms of the first singlet excited state of benzene, cyclobutadiene and fulvene is presented. For these molecules, the calculation of the Minimum Energy Path (MEP) leading from the Franck–Condon region to the surface crossing with the ground state is carried out. Subsequently, the decomposition of the electronic energies into atomic and pair contributions is performed using the Interacting Quantum Atom (IQA) method. The IQA approach provides the important mechanistic information necessary to rationalise some relevant aspects of the processes, such as the components that explain the appearance of an energy barrier or that favour the crossing between potential energy surfaces (PES); it also allows to quantify the direct effect on the MEP due to the inclusion of a substituent. In particular, it is shown how the IQA energies allow measuring the extent to which the formation of biradicaloid structures affects the crossing of the PES. The analysis of electron density functions suggests that aromaticity is not a driving force on the relaxation processes. Overall, this work shows the potential of the IQA method as a useful tool for the detailed description of photophysical processes.

RF magnetron sputtering of [formula omitted] thin films: Analysis of thermal annealing induced tuning of structural, optical characteristics, and energy band alignments

This correspondence showcases the deposition of ultra-wide bandgap β−Ga2O3 thin films via the utilization of RF magnetron sputtering at an elevated deposition temperature of 400 °C, followed by a comprehensive analysis of their structural, surface and optical properties using X-ray Diffraction (XRD), X-ray Photoelectron Spectroscopy (XPS), Raman, Ultraviolet–Visible Spectroscopy (UV–Vis), and Atomic Force Microscopy (AFM) at 800 °C, 900 °C, and 1000 °C annealed sample. Annealing up to 1000 °C led to a significant enhancement in the film’s crystallinity by 10%, accompanied by a remarkable decrease in dislocation density of up to 93.5%. The study also observed several key trends upon annealing, including a decreasing lattice constant from 12 to 11.97 Å, and an increase in the bandgap from 4.8 to 5.3 eV. Concurrently, crystallite size was consistently increased from 4.07 to 15.77 nm. The conduction band offset (CBO) decreased with higher annealing temperatures. Additionally, the increase in bandgap led to an enhancement in the critical electric field from 8.9 to 11.2 MV/cm. The Electron Density Mapping (EDM) results depicted a covalent bond between the atoms for different annealing processes along with the fundamental structural change in atomic coordinates and unit cell parameters, which has not been reported yet. These findings underline the remarkable material properties of β−Ga2O3 at 1000 °C temperatures. This establishes it as a compelling substitute for materials like SiC and GaN, showcasing its potential across various high-power applications due to a superior Baliga figure of merit and robust sensitivity even under elevated temperatures, positioning it as a promising candidate for optoelectronic applications.

Characterization of mRNA Lipid Nanoparticles by Electron Density Mapping Reconstruction: X-ray Scattering with Density from Solution Scattering (DENSS) Algorithm.

This study aimed to test the feasibility of using Small Angle X-ray Scattering (SAXS) coupled with Density from Solution Scattering (DENSS) algorithm to characterize the internal architecture of messenger RNA-containing lipid nanoparticles (mRNA-LNPs). The DENSS algorithm was employed to construct a three-dimensional model of average individual mRNA-LNP. The reconstructed models were cross validated with cryogenic transmission electron microscopy (cryo-TEM), and dynamic light scattering (DLS) to assess size, morphology, and internal structure. Cryo-TEM and DLS complemented SAXS, revealed a core-shell mRNA-LNP structure with electron-rich mRNA-rich region at the core, surrounded by lipids. The reconstructed model, utilizing the DENSS algorithm, effectively distinguishes mRNA and lipids via electron density mapping. Notably, DENSS accurately models the morphology of the mRNA-LNPs as an ellipsoidal shape with a "bleb" architecture or a two-compartment structure with contrasting electron densities, corresponding to mRNA-filled and empty lipid compartments, respectively. Finally, subtle changes in the LNP structure after three freeze-thaw cycles were detected by SAXS, demonstrating an increase in radius of gyration (Rg) associated with mRNA leakage. Analyzing SAXS profiles based on DENSS algorithm to yield a reconstructed electron density based three-dimensional model can be a useful physicochemical characterization method in the toolbox to study mRNA-LNPs and facilitate their development.

CycleSeg: Simultaneous synthetic CT generation and unsupervised segmentation for MR-only radiotherapy treatment planning of prostate cancer.

MR-only radiotherapy treatment planning is an attractive alternative to conventional workflow, reducing scan time and ionizing radiation. It is crucial to derive the electron density map or synthetic CT (sCT) from MR data to perform dose calculations to enable MR-only treatment planning. Automatic segmentation of relevant organs in MR images can accelerate the process by preventing the time-consuming manual contouring step. However, the segmentation label is available only for CT data in many cases. We propose CycleSeg, a unified framework that generates sCT and corresponding segmentation from MR images without access to MR segmentation labels METHODS: CycleSeg utilizes the CycleGAN formulation to perform unpaired synthesis of sCT and image alignment. To enable MR (sCT) segmentation, CycleSeg incorporates unsupervised domain adaptation by using a pseudo-labeling approach with feature alignment in semantic segmentation space. In contrast to previous approaches that perform segmentation on MR data, CycleSeg could perform segmentation on both MR and sCT. Experiments were performed with data from prostate cancer patients, with 78/7/10 subjects in the training/validation/test sets, respectively. CycleSeg showed the best sCT generation results, with the lowest mean absolute error of 102.2 and the lowest Fréchet inception distance of 13.0. CycleSeg also performed best on MR segmentation, with the highest average dice score of 81.0 and 81.1 for MR and sCT segmentation, respectively. Ablation experiments confirmed the contribution of the proposed components of CycleSeg. CycleSeg effectively synthesized CT and performed segmentation on MR images of prostate cancer patients. Thus, CycleSeg has the potential to expedite MR-only radiotherapy treatment planning, reducing the prescribed scans and manual segmentation effort, and increasing throughput.

MV-based relative electron density estimation (iMREDe) for MR-LINAC dose calculation.

MR-LINAC systems have been increasingly utilized for real-time imaging in adaptive treatments worldwide. Challenges in MR representation of air cavities and subsequent estimation of electron density maps impede planning efficiency and may lead to dose calculation uncertainties. To demonstrate the generation of accurate electron density maps using the primary MV beam with a flat-panel imager. The ViewRay MRIdian MR-LINAC system was modeled digitally for Monte Carlo simulations. Iron shimming, the magnetic field, and the proposed flat panel detector were included in the model. The effect of the magnetic field on the detector response was investigated. Acquisition of projections over 360 degrees was simulated for digital phantoms of the Catphan 505 phantom and a patient treated for Head and Neck cancer. Shim patterns on the projections were removed and detector noise linearity was assessed. Electron density maps were generated for the digital patient phantom using the flat-panel detector and compared with actual treatment planning CT generated electron density maps of the same patient. The effect of the magnetic field on the detector point-spread function (PSF) was found to be substantial for field strengths above 50 mT. Shims correction in the projection images using air normalization and in-painting effectively removed reconstruction artifacts without affecting noise linearity. The relative difference between reconstructed electron density maps from the proposed method and electron density maps generated from the treatment planning CT was 11% on average along all slices included in the iMREDe reconstruction. The proposed iMREDe technique demonstrated the feasibility of generating accurate electron densities for the ViewRay MRIdian MR-LINAC system with a flat-panel imager and the primary MV beam. This work is a step towards reducing the time and effort required for adaptive radiotherapy in the current ViewRay MR-LINAC systems.

Molecular mechanism of Fe3+ binding inhibition to Vibrio metschnikovii ferric ion-binding protein, FbpA, by rosmarinic acid and its hydrolysate, danshensu.

Global warming has increased the growth of pathogenic Vibrio bacteria, which can cause foodborne illnesses and death. Vibrio bacteria require iron for growth and survival. They utilize a ferric ion-binding protein (FbpA) to bind and transport Fe3+ into the cell. FbpA from Vibrio metschnikovii (Vm) is a potential target for inhibiting its growth. Rosmarinic acid (RA) can block the binding of VmFbpA to Fe3+ ; however, the molecular mechanism of Fe3+ binding and RA inhibition to VmFbpA is unclear. In this study, we used x-ray crystallography to determine the Fe3+ -binding mode of VmFbpA and the mechanism of RA inhibition. The structures revealed that in the Fe3+ bound form, Fe3+ was coordinated to VmFbpA by two Tyr residues, two HCO3 - ions, and two water molecules in a six-coordinated geometry. In contrast, in the inhibitor bound form, RA was initially bound to VmFbpA following gel filtration purification, but it was hydrolyzed to danshensu (DSS), which occupied the binding site as shown in an electron density map and reverse phase chromatography (RPC) analysis. Both RA and DSS exhibited a stronger binding affinity to VmFbpA, higher Fe3+ reduction capacity, and more potent bacteriostatic effect on V. metschnikovii compared with caffeic acid (CA), another hydrolysis product of RA. These results provide insight into the mechanism of iron acquisition by V. metschnikovii and inhibition by RA and DSS. Our findings offer clues on the development of effective strategies to prevent Vibrio infections.

Amorphous shear band formation in elemental β-boron

We report the formation of shear-induced amorphization in elemental β‑boron (β-B) using transmission electron microscopy (TEM) and density function theory (DFT) simulations. TEM observations beneath the residual indentation of β-B revealed intragranular nanoscale shear bands along 1¯11¯ and 111 crystallographic planes, which are preceded by nucleation of dislocations. Strain map analyses of the shear band indicated that compressive strain assists in the process of bond breaking and shear strain is involved in the disassembly of icosahedral clusters by forming amorphization within a unit cell of β-B. Further DFT simulations confirmed that the deconstruction of triply fused icosahedral (B28) along 11¯0111slip system in β-B106 has the lowest shear strength leading to the formation of a kink followed by amorphization, which is in line with our experimental observations. This study illustrates the structural evolution of shear amorphization in β-B and provides the basis to improve their mechanical properties through modification of internal structure.

Protocol using similarity score and improved shrink-wrap algorithm for better convergence of phase-retrieval calculation in X-ray diffraction imaging.

In X-ray diffraction imaging (XDI), electron density maps of a targeted particle are reconstructed computationally from the diffraction pattern alone using phase-retrieval (PR) algorithms. However, the PR calculations sometimes fail to yield realistic electron density maps that approximate the structure of the particle. This occurs due to the absence of structure amplitudes at and near the zero-scattering angle and the presence of Poisson noise in weak diffraction patterns. Consequently, the PR calculation becomes a bottleneck for XDI structure analyses. Here, a protocol to efficiently yield realistic maps is proposed. The protocol is based on the empirical observation that realistic maps tend to yield low similarity scores, as suggested in our prior study [Sekiguchi etal.(2017), J. Synchrotron Rad. 24, 1024-1038]. Among independently and concurrently executed PR calculations, the protocol modifies all maps using the electron-density maps exhibiting low similarity scores. This approach, along with a new protocol for estimating particle shape, improved the probability of obtaining realistic maps for diffraction patterns from various aggregates of colloidal gold particles, as compared with PR calculations performed without the protocol. Consequently, the protocol has the potential to reduce computational costs in PR calculations and enable efficient XDI structure analysis of non-crystalline particles using synchrotron X-rays and X-ray free-electron laser pulses.

Porous helical supramolecular columns self-organized via the fluorophobic effect of a semifluorinated tapered dendron.

The self-organizable dendron (4-3,4-3,5)12G2X with X = -CO2CH3 and -CH2OH, an already classic dendron, facilitating the formation of a large diversity of columnar hexagonal phases including crystalline, with intracolumnar order, and liquid crystalline, and providing access for the first time to mimics of the transmembrane protein water channel Aquaporin was semifluorinated at eight of the sp3 hybridized carbons of its alkyl groups to provide (4-3,4-3,5)4F8G2X. The self-organization of (4-3,4-3,5)4F8G2X was analyzed by a combination of oriented fiber intermediate angle X-ray scattering, wide angle X-ray scattering, electron density maps, and reconstructed X-ray diffractograms by emplying molecular models. These experiments demonstrated that fluorophobic effect of (4-3,4-3,5)4F8G2X mediated mostly via the helical confiormation of the fluorinated fragments sharper miocrosegregation of the fluorinated fragments in the most ordered states of the resulting 124 helical porous columns. These results support the original model of self-organization of dendrons and provide access to new and simpler synthetic avenues for the construction of mimics of aquaporin channels which are of great interest for cell biology and for the next generation of membranes for water separation and water purification.

Cryo-electron Microscopy and Molecular Modeling Methods to Characterize the Dynamics of Tau Bound to Microtubules.

The electron microscopy metainference integrative structural biology method enables the combination of cryo-electron microscopy electron density maps with molecular modeling techniques such as molecular dynamics to unveil the atomistic biomolecular structural ensemble and the error in the map data in an efficient manner. Here we illustrate the electron microscopy metainference protocol and analysis used to elucidate the atomistic structural ensemble of the microtubule-associated protein tau bound to microtubules by using state-of-the-art molecular mechanic force field and the electron density map.

Similarity score for screening phase-retrieved maps in X-ray diffraction imaging - characterization in reciprocal space.

X-ray diffraction imaging (XDI) is utilized for visualizing the structures of non-crystalline particles in material sciences and biology. In the structural analysis, phase-retrieval (PR) algorithms are applied to the diffraction amplitude data alone to reconstruct the electron density map of a specimen particle projected along the direction of the incident X-rays. However, PR calculations may not lead to good convergence because of a lack of diffraction patterns in small-angle regions and Poisson noise in X-ray detection. Therefore, the PR calculation is still a bottleneck for the efficient application of XDI in the structural analyses of non-crystalline particles. For screening maps from hundreds of trial PR calculations, we have been using a score and measuring the similarity between a pair of retrieved maps. Empirically, probable maps approximating the particle structures gave a score smaller than a threshold value, but the reasons for the effectiveness of the score are still unclear. In this study, the score is characterized in terms of the phase differences between the structure factors of the retrieved maps, the usefulness of the score in screening the maps retrieved from experimental diffraction patterns is demonstrated, and the effective resolution of similarity-score-selected maps is discussed.

Dual-energy CT in the emergency department: A pictorial essay from a single center experience

AbstractLearning ObjectivesTo provide a pictorial review of the main clinical applications of DECT with a focus on traumatic and non-traumatic emergencies.MethodsDECT is becoming increasingly common in clinical practice. The differences in attenuation between two different datasets allow to perform a qualitative and quantitative characterization of the materials contained in a single voxel. Virtual monoenergetic images, material decomposition images, electron density maps, and atomic number maps are created by post-processing algorithms and offer the radiologist useful diagnostic data.ResultsWe present a series of cases illustrating the utility of DECT in the diagnosis and management of acute pathologies, with a special focus on musculoskeletal imaging and neuroimaging.ConclusionDECT is a useful imaging technique that may allow radiologists to make quicker and more precise diagnoses in the emergency setting.

Assignment of the biological value of solid breast masses based on quantitative evaluations of spectral CT examinations using electron density mapping, Zeffective mapping and iodine mapping

ObjectiveWe aimed to asses, in a clinical setting, whether the newly available quantitative evaluation of electron density (ED) in spectral CT examinations of the breast provide information on the biological identity of solid breast masses and whether ED maps yield added value to the diagnostic information of iodine maps and Zeff maps calculated from the same CT image datasets. MethodsAll patients at the University Breast Cancer Center who underwent a clinically indicated Dual Layer Computed Tomography (DLCT) examination for staging of invasive breast cancer from 2018 to 2020 were prospectively included. Iodine concentration maps, Zeff maps and ED maps were automatically reconstructed from the DLCT datasets. Region of interest (ROI) based evaluations in the breast target lesions and in the aorta were performed semi-automatically in identical anatomical positions using dedicated evaluation software. Case-by-case evaluations were carried independently by 2 of 4 radiologists for each examination, respectively. Statistical analysis derived from the ROIs was done by calculating ROC/AUC curves and Youden indices. ResultsThe evaluations comprised 166 DLCT examinations. In the ED maps the measurements in the breast target lesions yielded Youden cutpoints of 104.0% (reader 1) and 103.8% (reader 2) resulting in AUCs of 0.63 and 0.67 at the empirical cutpoints. The variables “Zeff” and “iodine content” derived from the target lesions showed superior diagnostical results, with a Youden cutpoint of 8.0 mg/ml in the iodine maps and cutpoints of 1.1/1.2 in the Zeff maps the AUCs ranging from 0.84 to 0.85 (p = 0.023 to <0.000). The computational combination of Zeff and ED measurements in the target lesions yielded a slight AUC increase (readers 1: 0.85–0.87; readers 2: 0.84–0.94). The ratios of the measured values in the target lesions normalized to the values measured in the aorta showed comparable results. The AUCs of ED derived from the cutpoints showed inferior results to those derived from the Zeff maps and iodine maps (ED: 0.64 and 0.66 for reader 1 and 2; Zeff: 0.86 for both readers; iodine content: 0.89 and 0.86 for reader 1 and 2, respectively). The computational combination of the ED results and the Zeff measurements did not lead to a clinically relevant diagnostic gain with AUCs ranging from 0.86 to 0.88. ConclusionsQuantitative assessments of Zeff, iodine content and ED all targeting the physical and chemical aspects of iodine uptake in solid breast masses confirmed diagnostically robust cutpoints for the differentiation of benign and malignant findings (Zeff < 7.7, iodine content of <0.8 mg/ml). The evaluations of the ED did not indicate any added diagnostic value beyond the quantitative assessments of Zeff and iodine content. Further research is warranted to develop suitable clinical indications for the use of ED maps.

Solubilization of progesterone into Gemini surfactant solutions: 2D ROESY spectroscopy

We investigate the capabilities of micellar systems, specifically their role as solubilizing agents for hydrophobic substances. Our focus is on interaction of a Gemini surfactant of 14-6-14,2Br− with progesterone, a hydrophobic bioactive compound. Through the application of 1H NMR and 2D ROESY spectroscopic techniques, we provide a detailed analysis of the proton environments within the surfactant and their spatial organization within the micellar structure. Our results indicate that the integration of progesterone into the system does not significantly disrupt the micellar structure, highlighting the stability of the 14-6-14,2Br− micelles. Additionally, we present compelling evidence suggesting that progesterone is situated near the micellar surface, a critical insight into the positioning of solubilized molecules within micellar structures. The structural fingerprint and electron density map of progesterone further support this conclusion, indicating a potential interaction between the acetyl group of progesterone and the positively charged -N(CH3)2 headgroups of the surfactant near the micelle surface. This study enhances our understanding of micellar systems and their potential use in the solubilization of hydrophobic compounds, paving the way for advancements in drug delivery systems and related fields.

Four-dimensional imaging for cryo-electron microscopy experiments using molecular simulations and manifold learning.

Elucidating protein conformational changes is essential because conformational changes are closely related to the functions of proteins. Cryo-electron microscopy (cryo-EM) experiment can be used to reconstruct protein conformational changes via a method that involves using the experimental data (two-dimensional protein images). In this study, a reconstruction method, referred to as the "four-dimensional imaging," was proposed. In our four-dimensional imaging technique, the protein conformational change was obtained using the two-dimensional protein images (the three-dimensional electron density maps used in previously proposed techniques were not used). The protein conformation for each two-dimensional protein image was obtained using our original protocol with molecular dynamics simulations. Using a manifold-learning technique and two-dimensional protein images, the protein conformations were arranged according to the conformational change of the protein. By arranging the protein conformations according to the arrangement of the protein images, four-dimensional imaging is constructed. A simulation for a cryo-EM experiment demonstrated the validity of our four-dimensional imaging technique.

The Ehrenfest force field: A perspective based on electron density functions

The topology of the Ehrenfest force field (EhF) is investigated as a tool for describing local interactions in molecules and intermolecular complexes. The EhF is obtained by integrating the electronic force operator over the coordinates of all but one electron, which requires knowledge of both the electron density and the reduced pair density. For stationary states, the EhF can also be obtained as minus the divergence of the kinetic stress tensor, although this approach leads to well-documented erroneous asymptotic behavior at large distances from the nuclei. It is shown that these pathologies disappear using the electron density functions and that the EhF thus obtained displays the correct behavior in real space, with no spurious critical points or attractors. Therefore, its critical points can be unambiguously obtained and classified. Test cases, including strained molecules, isomerization reactions, and intermolecular interactions, were analyzed. Various chemically relevant facts are highlighted: for example, non-nuclear attractors are generally absent, potential hydrogen–hydrogen interactions are detected in crowded systems, and a bifurcation mechanism is observed in the isomerization of HCN. Moreover, the EhF atomic basins are less charged than those of the electron density. Although integration of the EhF over regions of real space can also be performed to yield the corresponding atomic forces, several numerical drawbacks still need to be solved if electron density functions are to be used for that purpose. Overall, the results obtained support the Ehrenfest force field as a reliable descriptor for the definition of atomic basins and molecular structure.

Hybrid Steroid‐[60]Fullerene as n‐Type Material for Organic Photovoltaics

AbstractFullerene derivatives have been used as electron acceptor and transport materials in organic photovoltaics as well as in perovskite solar cells. Among them, [6,6]‐phenyl‐C61‐butyric acid methyl ester (PC61BM) has been one of the most widely used, in combination with poly‐3‐hexylthiophene (P3HT) as an electron donor semiconducting polymer, for the fabrication of organic bulk heterojunction solar cells (BHJ‐OSC). In this work, a steroid‐fullerene hybrid was synthesized through the Bingel–Hirsch reaction to compare its properties with PC61BM as the reference structure. Different spectroscopic techniques were employed to characterize the new fullerene derivative, namely 1D and 2D nuclear magnetic resonance (NMR), Fourier Transform Infrared Spectroscopy (FTIR), and high‐resolution mass spectrometry (HRMS). In addition, thermogravimetric analysis (TGA), and cyclic voltammetry were also performed. The characterization was completed by transmission electron microscopy (TEM), which explore the hybrid‘s morphology, where the presence of the steroid moiety increases the solubility of the fullerene material. DFT/PBE−D3(BJ)/6‐311G(d,p) calculations for both the steroid‐fullerene hybrid and PC61BM allowed to obtain geometry optimizations and electronic structure data. A comparative study to analyze the nature of the electronic properties of the synthesized steroid‐[60]fullerene hybrid and PC61BM with an oligomer of ten thiophene units, used in the active layer of organic solar cells, was carried out. Electron density maps using the [CIS|CNDOL/21] approach illustrate the photoexcitation of the donor followed by an electron‐charge transfer to the acceptor fullerene.

Radiation Damage on Selenomethionine-Substituted Single-Domain Substrate-Binding Protein

Radiation damage is an inherent challenge in macromolecular crystallography (MX). This diminishes the diffraction quality and also compromises the accuracy of the crystal structure. Investigating the impact of radiation damage on the crystal quality and structure can offer valuable insights into the structural interpretation and data collection strategy. Selenomethionine (SeMet, Mse) is an amino acid that exists in nature and contains a high-Z atom, i.e., selenium (Se), which is sensitive to radiation damage; however, little is known regarding the radiation damage of this amino acid. To better understand the radiation damage that affects SeMet, we investigated the radiation damage to a SeMet-substituted substrate-binding protein from Rhodothermus marinus. As the X-ray dose increased, the quality of the data statistics deteriorated. In particular, an increase in the X-ray dose increased the negative Fo-Fc electron density map near the Se atom of the Mse residue, while no negative Fo-Fc electron density map was observed in the other atoms (O, C, and N). Radiation damage increased the absolute B-factor value of the Se atom in the Mse residue, which was higher than that of the other atoms. This indicates that Se is more sensitive to radiation damage than other atoms. These results will contribute to advancing our knowledge of the radiation damage that can occur in MX.

Exploring the Complexity of Protein Structure Determination Through X-ray Diffraction

The determination of a protein structure by using X-ray diffraction encompasses a series of sequential steps (including gene identification and cloning, protein expression and purification, crystallization, phasing model building, refinement, and validation), which need the application of several methodologies derived from molecular biology, bioinformatics, and physical sciences. This article thoroughly examines the complicated procedure of elucidating protein structures within plant biology, using X-ray diffraction as the primary methodology. Commencing with the gene identification process and progressing toward crystallography, this article explores the many obstacles and achievements in acquiring diffraction pictures and their subsequent conversion into electron density maps. The ensuing phases of model construction, refinement, and structural validation are thoroughly examined, providing insight into the inherent complexity associated with each stage. The paper also discusses the critical component of understanding the resultant model and scrutinizing its biological significance. By comprehensively examining these stages, this article presents a nuanced comprehension of the intricate procedure in ascertaining protein structures within plant biology. It offers valuable insights into the obstacles encountered and the biological importance of the acquired structural data.

Structural and luminescence performance of the Eu3+ doped alkaline combined metal oxide-based sodium phosphate phosphors; NaMPO4 (M = Mg, Ba, and Ca) for LED applications

The present research module is about the synthesis of Eu3+ ions-doped NaMPO4(M = Mg, Ba, and Ca) phosphate phosphors by the solution combustion synthesis method. The phase formation and chemical structures of alkaline combined metal oxide-based sodium phosphate phosphors are characterised by X-ray powder diffraction (XRD) and FT-IR measurements. Optimized crystal geometries were generated by employing VESTA software. The crystallite size was calculated from the full width at half maximum (FWHM) of the diffraction peak using the Scherrer formula. G-Fourier transformation software (G-FT) was adopted for generating electron density mapping of NaMgPO4 phosphors, 2D mapping, and 3D chicken plots showing crystal sites occupied by the compound’s constituent elements. The particle size distribution was confirmed by XRD diffraction, and SEM analysis found approximately 12 μm. UV–visible and photoluminescence spectroscopy uncover the optical traits of the prepared phosphor. Photo-emissions of Eu3+doped alkaline combined metal oxide-based sodium phosphate phosphors were monitored at possible excitation wavelengths. The orange-red peak observed at 592 nm and 598 nm occurs due to 5D0-7F1 electric dipole transitions. The peak observed at 618 nm corresponds to the forbidden f-f transitions 5D0-7F2. It is worth mentioning that absorption bands originating from the corresponding 5D0-7F2 transition widen the band region; hence, the stark effect becomes complicated. A low-intensity peak of 688 nm was observed in the NaCaPO4 phosphors, attributed to the 5D0-7F3 transition. Chromaticity coordinates and energy level transitions may determine the colour emission materials. The CIE coordinates of NaMPO4:Eu3+phosphors exhibit reddish emission and find application in light-emitting diodes (LEDs) and illuminating displays.