Miller Indices Research Articles

Optical Studies of Silver Oxide Deposited Thin Films Using the RF Sputtering Technique

Background/Objectives: Silver Oxide is an efficient material because it is used in batteries. Apart from this, it is a moderate oxidizing agent in a variety of processes including the oxidation of aldehydes to carboxylic acids. The objective of the study is to synthesize silver oxide films by RF sputtering technique so that synthesized films can be inserted in the spectrophotometer for optical study. Methods: Silver Oxide films were deposited on Fluorine-doped Tin Oxide (FTO) glass using Radio Frequency (RF) sputtering method and annealed at 200 °C, for two hours, and then it was used in DK2 Ratio recording Spectrophotometer to analyze absorption and transmission data. Findings: The thickness of the films was measured using a non-contact optical Profilometer, in the range of (42– 660) nm. The films were subsequently exposed to optical characterization, revealing exceptionally low transmittance and high absorbance. The band gap is estimated to be 2.2 eV. The X-ray diffraction (XRD) studies reveal that the material is crystalline and Miller indices have also been determined. The morphology and topography of the thin films were analyzed using Field Emission Scanning Electron Microscope (FESEM) and the chemical composition was estimated using EDS. Novelty: The present work reveals that the optical properties are highly dependent on the thickness and the material distribution. The direct band gap energy is evaluated from the absorption spectrum which comes out to be 2.2 eV. The XRD spectra synthesized Silver Oxide films are crystalline in nature. Keywords: Silver Oxide, Band gap, XRD, FESEM

Synthesis, spectral analysis, and DFT studies of the novel pyrano[3,2-c] quinoline-based 1,3,4-thiadiazole for enhanced solar cell performance

In this study, we synthesized a novel compound, 3-(5-amino-1,3,4-thiadiazol-2-yl)-6-ethyl-4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione (ATEHPQ), through a condensation reaction between 6-ethyl-4-hydroxy-2,5-dioxo-5,6-dihydro-2H-pyrano [3,2-c]quinoline-3-carboxaldehyde and thiosemicarbazide, followed by oxidative cyclization. We characterized ATEHPQ using elemental analysis, IR, 1H and 13C NMR spectroscopy, and mass spectrometry. Density Functional Theory (DFT) calculations with the B3LYP/6–311++G(d,p) basis set were employed to optimize the molecular geometry and analyze global reactivity descriptors, including HOMO-LUMO energies. The Molecular Electrostatic Potential (MEP) map was used to identify reactive sites, and drug-likeness studies indicated potential pharmaceutical applications. Notably, ATEHPQ showed a higher first hyperpolarizability (βtot) compared to urea, suggesting its suitability for nonlinear optical applications. We also determined the Miller indices for ATEHPQ's preferred orientations using a specialized program. Williamson–Hall analysis revealed an average crystal size of 26.08 nm and a lattice strain of 6.3 × 10−3. The thin films exhibited three distinct absorption peaks at 2.8, 3.41, and 4.21 eV, with a direct energy gap of 2.43 eV. Dispersion parameters from the single oscillator model provided oscillator and dispersion energies of 3.12 eV and 14.21 eV, respectively, with a high-frequency dielectric constant of 4.71. The ATEHPQ thin films, when combined with n-Si, demonstrated significant improvements in photovoltaic performance: the open-circuit voltage (Voc) rose from 0.13 V to 0.521 V, the short-circuit current (Isc) increased from 0.253 mA to 2.94 mA, the fill factor (FF) improved from 0.238 to 0.33, and the efficiency (η) grew from 0.71 % to 4.64 % with increased illumination intensity. These results highlight the excellent photovoltaic and photodetection capabilities of ATEHPQ thin films, underscoring their potential for advanced optoelectronic and solar cell applications.

A novel strategy to produce spherical SBA-15 by polymeric macrospheres as a template for drug delivery

AbstractMesoporous silica SBA-15 has been a material widely studied for drug delivery due to its high biocompatibility and chemical stability, its ordered mesoporous cavities allow drug loading. However, it has a non-spherical particle shape, making it difficult to use in solid dosage forms, where spherical particles are preferred for better flow and distribution. In this regard, this study presented a novel strategy to produce spheric SBA-15 using polymeric macrospheres of a pharmaceutical grade acidic-resistant copolymer (Eudragit®S) stabilized with Pluronic® 123, as a template. The macrospheres of Eudragit®S were fabricated using the double emulsion (W1/O/W2) solvent-diffusion technique and then were used as a template to synthesize macrospheres of SBA-15 following acidic hydrolysis. The physicochemical analysis revealed that the SBA-15 has a spherical morphology (SEM) with pores arranged in a hexagonal lattice (TEM). The XRD showed signals at 0.71, 0.88 y 2.03 °2θ, that were indexed at the Miller indices (100), (110), (200). Nitrogen adsorption-desorption isotherms (type IV, H3) demonstrated mesoporous characteristics with a pore size of 9.3 nm, a wall thickness of 3 nm, a pore volume of 0.7538 cm³g−1, and a surface area of 640 m²g−1. These SBA-15 macrospheres also showed a zero-order release of ibuprofen. The SBA-15 formation using Eudragit®S macrospheres suggests that P123 on the macrosphere acts as a spherical core, as shown by FT-IR analysis. The acid-resistant copolymer maintained macrosphere integrity, enabling the assembly of the SBA-15 mesostructure in a 24-hour manufacturing time under acidic conditions.

Synthesis and characterization of ZnO–NiO binary nanocomposites by hydrothermal technique for gas sensing and photocatalytic applications

Inorganic photocatalytic materials exhibiting a highly efficient response to ultraviolet-visible light spectrum have become a subject of widespread global interest. Nanocomposite metal oxides, particularly Nickel Oxide (NiO) and Zinc Oxide (ZnO), have gained attention for their diverse applications in gas sensing and photocatalytic processes. In this work, ZnO-NiO (ZnO0.6NiO0.4 and ZnO0.4NiO0.6) binary nanocomposites were synthesized by hydrothermal technique. The binary nanocomposites were analyzed by UV-Visible spectrophotometer, X-ray diffraction (XRD), photoluminescence (PL), Fourier transform infrared spectrophotometer (FTIR), energy dispersive X-ray spectroscopy (EDX), field emission scanning electron microscopy (FESEM) and transmission electron microscopy (TEM). The XRD pattern revealed that the nanocomposites, the peaks of both ZnO and NiO are present indicating the presence of both crystal structures hexagonal wurtzite and cubic. The miller indices, crystallite size, microstrain and dislocation density were determined from the XRD plot. FESEM and TEM analyses showed the spherical morphology of the synthesized composites with an approximate size of 10[Formula: see text]nm. The detailed analysis of ZnO–NiO binary nanocomposite sensor characteristics in terms of sensitivity, selectivity, response and recovery time were carried out and the nanocomposites were found to be highly sensitive to CO2 100 ppm at 350∘C and Cl2 at 200∘C. The photocatalytic degradation outcome showed 52% degradation of methylene blue at 10 ppm and 90[Formula: see text]w/m2. These results suggest the potential utility of these binary nanocomposites in photocatalytic applications for the degradation of organic pollutants.

Effective removal of global tilt from atomically-resolved topography images of vicinal surfaces with narrow terraces

The main feature of vicinal surfaces of crystals characterized by the Miller indices (hhm) is rather small width (less than 10 nm) and substantially large length (more than 200 nm) of atomically-flat terraces. This makes difficult to apply standard methods of image processing and correct visualization of crystalline lattices at the terraces and multiatomic steps. Here we consider two procedures allowing us to minimize effects of both small-scale noise and global tilt of sample: (i) analysis of the difference of two Gaussian blurred images, and (ii) subtraction of the plane, whose parameters are determined by optimization of the histogram of the visible heights, from raw topography image. It is shown that both methods provide nondistorted images demonstrating atomic structures on vicinal Si(556) and Si(557) surfaces.

Crystallographic Dependence of Field Evaporation Energy Barrier in Metals Using Field Evaporation Energy Loss Spectroscopy Mapping.

Atom probe tomography data are composed of a list of coordinates of the reconstructed atoms in the probed volume. The elemental identity of each atom is derived from time-of-flight mass spectrometry, with no local chemical information readily available. In this study, we use a data processing technique referred to as field evaporation energy loss spectroscopy (FEELS), which analyzes the tails of mass peaks. FEELS was used to extract critical energetic parameters that are related to the activation energy for atoms to escape from the surface under intense electrostatic field and dependent of the path followed by the departing atoms. We focused our study on pure face-centered cubic metals. We demonstrate that the energetic parameters can be mapped in two-dimensional with nanometric resolution. A dependence on the considered crystallographic planes is observed, with sets of planes of low Miller indices showing a lower sensitivity to the field. The temperature is also an important parameter in particular for aluminum, which we attribute to an energetic transition between two paths of field evaporation between 25 and 60 K close to (002) pole. This paper shows that the information that can be retrieved from the measured energy loss of surface atoms is important both experimentally and theoretically.

Preparation of Calcium Titanate Perovskite Compound, Optical and Structural Properties

In this work, we have successfully fabricated a calcium titanate perovskite compound. The resulting CaTiO3 compound was studied by preparing samples by compacting it in a powder state and using a Pousson device. The distance between the planes dhkl, Miller indices (hkl), degree of crystallinity and amorphism, structure and lattice parameters of the calcium titanate perovskite compound were determined using an X-ray diffractometer. Also, according to the results of FT-IR analysis, the formation of CaTiO3 perovskite is confirmed as a result of the study of molecular vibrations. The main broad peaks are observed in the range of 680÷400 cm-1, the absorption band at the wave number of 543,93 cm-1 corresponds to the specific stretching vibrations of Ti-O bonds and indicates the formation of the CaTiO3 perovskite type structure implies. Based on the results of these measurements, it will be possible to use semiconductor compounds in the future to create nanofilms by magnetron sputtering.

Physical Properties Studies of Magnesium Phthalocyanine (MgPc) Thin Films of Different Annealing Temperatures Prepared by Pulsed Laser Deposition Technique

Magnesium Phthalocyanine (MgPc) was deposited on a glass substrate by pulsed laser deposition (PLD) using Q-Switching Nd:YAG laser with wavelength 1064 nm, repetition rate 6 Hz, at room temperature (300K) and different annealing temperatures (373, 473, and 573)K under vacuum condition of 10-3 torr. All films were annealed for one hour to attain crystallinity. X-ray diffraction (XRD) of MgPc powder indicated that MgPc crystallizes in polycrystalline with a monoclinic structure. While comparing the MgPc films, it was observed that the intensity of the characteristic peak increases with temperature, and the crystallization exhibited a monoclinic structure typical of the β-form. The Miller indices, hkl, values for each diffraction peak in the XRD spectrum were calculated. The characteristic peak of Phthalocyanine (MgPc) was found at 2θ value 6.9137ᵒ with the hkl value of (100) for both MgPc powder and deposited thin films. Field emission scanning electron microscopy (FESEM) and energy-dispersive X-ray spectroscopy (EDX) analyses indicated that crystallinity improved and surface morphology was enhanced with the rise in annealing temperature and showed uniform-sized grains. They also assisted in identifying the optimal parameters that yielded the best structural properties for the film. The optical properties of MgPc thin film showed two absorption bands. The MgPc thin films exhibit transport and onset direct energy gaps (Eg) for all samples. Additionally, the absorption coefficient (α) was calculated using Lambert Law, revealing a slight dependence on the annealing temperature.

A new rhombohedral phase and its 48 variants in β titanium alloy

A new rhombohedral phase (termed R′) in a solution−aging-treated titanium alloy (Ti−4.5Al−6.5Mo−2Cr− 2Nb−1V−1Sn−1Zr, wt.%) was identified. Its accurate Bravais lattice parameters were determined by a novel unit cell reconstruction method based on conventional selected-area electron diffraction (SAED) technique. The orientation relationship between R′ phase and BCC phase was revealed. The results show that the R′ phase is found to have 48 crystallographically equivalent variants, resulting in rather complicated SAED patterns with high-order reflections. A series of in-situ SAED patterns were taken along both low- and high-index zone axes, and all weak and strong reflections arising from the 48 variants were properly explained and directly assigned with self-consistent Miller indices, confirming the presence of the rhombohedral phase. Additionally, some criteria were also proposed for evaluating the indexed results, which together with the Bravais lattice reconstruction method shed light on the microstructure characterization of even unknown phases in other alloys.

The study of ([formula omitted]01) plane in β-Ga2O3 crystal

This study confirms that the symmetric plane of (001) with respect to the twin boundary in β-Ga2O3 is the (1¯01), and it has been systematically characterized. X-ray diffraction has determined that diffraction peaks appear only at positions where the l component of the miller indices hkl is even, and these positions coincide with the diffraction peak positions of the (001) plane. The termination atomic arrangement of the (1¯01) plane is not exclusively composed of gallium or oxygen atoms, it exists in two forms with hanging bond densities of 1.614 × 1015/cm2 and 2.421 × 1015/cm2, respectively. Wet etching experiments on the (1¯01) plane reveal distinct defect morphologies compared to the (001) plane, indicating its suitability for distinguishing between these two planes. The Raman modes of (1¯01) plane coincide with other crystal planes. Through optical transmission spectra, X-ray photoelectron spectra, and Ultraviolet photoelectron spectra, its bandgap width Eg of 4.76 eV, the valence band maximum EVBM of 3.64 eV and the Schottky barrier height Φsurf of 1.12 eV were determined. Compared to studies of other crystal planes, it is believed that the (1¯01) plane also possesses similar application potential.

X-ray Characterizations of Exfoliated MoS2 Produced by Microwave-Assisted Liquid-Phase Exfoliation.

An X-ray analysis of exfoliated MoS2, produced by means of microwave-assisted liquid-phase exfoliation (LPE) from bulk powder in 1-methyl-2-pyrrolidone (NMP) or acetonitrile (ACN) + 1-methyl-2-pyrrolidone (NMP) solvents, has revealed distinct structural differences between the bulk powder and the microwave-exfoliated samples. Specifically, we performed X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) measurements to identify the elements of our exfoliated sample deposited on a Si substrate by drop-casting, as well as their chemical state and its structural crystalline phase. In the exfoliated sample, the peaks pattern only partially resemble the theoretical Miller indices for MoS2. In contrast, the bulk powder's spectrum shows the characteristic peaks of the 2H polytype of MoS2, but with some broadening. Notable is the retention of partial crystallinity in the post-exfoliation phases, specifically in the normal-to-plane orientation, thus demonstrating the effectiveness of microwave-assisted techniques in producing 2D MoS2 and attaining desirable properties for the material. XPS measurements confirm the success of the exfoliation procedure and that the exfoliated sample retains its original structure. The exfoliation process has been optimized to maintain the structural integrity of MoS2 while enhancing its surface area and electrochemical performance, thereby making it a promising material for advanced electronic and optoelectronic applications ranging from energy storage to sensing devices under ambient conditions.

The Predictive Value of Qanadli and Miller Index Scores in Patients with Intermediate-High–Risk and High-Risk Pulmonary Emboli Undergoing Aspiration Thrombectomy

PurposeTo evaluate the correlation between clot burden and pulmonary artery pressures in patients undergoing suction thromboembolectomy for high-risk and intermediate-high–risk pulmonary embolism with secondary outcomes of 30-day mortality and intensive care unit (ICU) length of stay. Materials and MethodsInstitutional review board (IRB) exemption was granted for this retrospective study. The charts of 120 consecutive patients who underwent mechanical thromboembolectomy using the Flowtriever system (Inari Medical, Irvine, California) between February 2020 and August 2022 were retrospectively reviewed, and the following data were collected: (a) preprocedural B-type natriuretic peptide and creatinine levels, (b) echocardiographic findings, (c) preprocedural and postprocedural pulmonary artery pressures, (d) ICU length of stay, and (e) 30-day mortality. Clot burden was scored using Qanadli and Miller indices and correlated with the clinical outcomes. ResultsOf the 120 patients who underwent thromboembolectomy, pulmonary artery pressures and diagnostic-quality angiograms were available in 109 patients. In the 109 patients with adequate data, Qanadli, preprocedural Miller, and postprocedural Miller scores correlated with pulmonary artery pressures. Neither was independently associated with ICU length of stay. Freedom from 30-day mortality was 91%, and embolism-specific mortality was 92%. All-risk and high-risk patients who survived demonstrated a significantly lower preprocedural and postprocedural Miller score, respectively. ConclusionsThrombus burden as measured by the Qanadli and Miller scores appeared to be correlated with pulmonary artery pressures. Furthermore, catheter-directed thromboembolectomy led to a reduction in Miller scores, which appeared to be correlated with a reduction in pulmonary pressures. In high-risk patients, a reduced postprocedural Miller score and pulmonary pressure demonstrated improved 30-day survival. Further investigation into the association between Miller scores and patient mortality is warranted to stratify patients who would benefit from emergency intervention.

Ideas of lattice-basis reduction theory for error-stable Bravais lattice determination and abinitio indexing.

In ab initio indexing, for a given diffraction/scattering pattern, the unit-cell parameters and the Miller indices assigned to reflections in the pattern are determined simultaneously. `Ab initio' means a process performed without any good prior information on the crystal lattice. Newly developed ab initio indexing software is frequently reported in crystallography. However, it is not widely recognized that use of a Bravais lattice determination method, which is tolerant of experimental errors, can simplify indexing algorithms and increase their success rates. One of the goals of this article is to collect information on the lattice-basis reduction theory and its applications. The main result is a Bravais lattice determination algorithm for 2D lattices, along with a mathematical proof that it works even for parameters containing large observational errors. It uses two lattice-basis reduction methods that seem to be optimal for different symmetries, similarly to the algorithm for 3D lattices implemented in the CONOGRAPH software. In indexing, a method for error-stable unit-cell identification is also required to exclude duplicate solutions. Several methods are introduced to measure the difference in unit cells known in crystallography and mathematics.

Diffusion Mapping with Diffractive Optical Elements for Periodically Patterned Photobleaching.

Fourier transform-fluorescence recovery after photobleaching (FT-FRAP) using a diffractive optical element (DOE) is shown to support distance-dependent diffusion analysis in biologically relevant media. Integration of DOEs enables patterning of a dot array for parallel acquisition of point-bleach FRAP measurements at multiple locations across the field of view. In homogeneous media, the spatial harmonics of the dot array analyzed in the spatial Fourier transform domain yield diffusion recovery curves evaluated over specific well-defined distances. Relative distances for diffusive recovery in the spatial Fourier transform domain are directly connected to the 2D (h,k) Miller indices of the corresponding lattice lines. The distribution of the photobleach power across the entire field of view using a multidot array pattern greatly increases the overall signal power in the spatial FT-domain for signal-to-noise improvements. Derivations are presented for the mathematical underpinnings of FT-FRAP performed with 2D periodicity in the photobleach patterns. Retrofitting of FT-FRAP into instrumentation for high-throughput FRAP analysis (Formulatrix) supports automated analysis of robotically prepared 96-well plates for precise quantification of molecular mobility. Figures of merit are evaluated for FT-FRAP in analysis for both slow diffusion of fluorescent dyes in glassy polymer matrices spanning several days and model proteins and monoclonal antibodies within aqueous solutions recovering in matters of seconds.

AtomTex: texture characterization software for atomic configurations

A software named AtomTex has been developed for characterizing texture/orientation of atomic configurations. The software currently can generate orientation distribution functions, Miller indices, pole figures, inverse pole figures and angle-axis pairs between grains. Utilizing AtomTex, one can explicitly trace orientation evolution of a given atom, resembling an in situ probe with atomic scale resolution, which is expected to significantly deepen understanding how microstructure evolves upon various thermomechanical treatments.

Transmission Electron Microscopic and X-ray Diffraction Based Study of Crystallographic Bibliography Demonstrated on Silver, Copper and Titanium Nanocrystals: State of the Art Statical Review

This statistical review compares the crystallographic structures of functional nanocrystals composed of silver (Ag), copper (Cu) and titanium (Ti) using transmission electron microscopy (TEM) and X-ray diffraction (XRD) analyses. TEM provides high-resolution imaging to directly visualize individual nanoparticles' size, internal shape and crystallinity. Statistical analysis quantifies variations in lattice parameters, crystal structure, size distributions, phase compositions, lattice strains, preferred orientation and lattice volume of these three crystalline nanomaterials. The review highlights the complementary roles of TEM and XRD in comprehensive Ag, Cu and Ti nanocrystalline materials characterization. The crystallographic functional parameters of Ag were 2θ= 38.1° (111), 44.3° (200) and 64.4° (220); for Cu crystal 43.3° (111), 50.4° (200), 74.1° (220), 89.9° (311) and 95.1° (222) and 35.1° (100), 38.4° (002), 40.2° (101), 53.0° (102), 63.0° (103), 70.7° (110), 76.2° (112), 82.3° (201) demonstrated for Ti nanocrystals. The crystallographic predominant plane or Miller indices were also revealed by selected area electron diffraction (SAED) on TEM. The FCC structure of Ag and Cu is shown in larger lattice volumes compared to the HCP structure of Ti and prefer oriented. The degree of crystallinity of Ti, Cu and Ag nanocrystalline materials was observed at 90.0%, 98.0% and 100.0% respectively. This quantitative comparison provides valuable insights into the structural property relationships in these nanocrystals, enabling rational design strategies for optimizing their performance in various functional applications.

Permissible domain walls in monoclinic ferroelectrics. Part II. The case of MC phases.

Monoclinic ferroelectric phases are prevalent in various functional materials, most notably mixed-ion perovskite oxides. These phases can manifest as regularly ordered long-range crystallographic structures or as macroscopic averages of the self-assembled tetragonal/rhombohedral nanodomains. The structural and physical properties of monoclinic ferroelectric phases play a pivotal role when exploring the interplay between ferroelectricity, ferroelasticity, giant piezoelectricity and multiferroicity in crystals, ceramics and epitaxial thin films. However, the complex nature of this subject presents challenges, particularly in deciphering the microstructures of monoclinic domains. In Paper I [Biran & Gorfman (2024). Acta Cryst. A80, 112-128] the geometrical principles governing the connection of domain microstructures formed by pairing MAB type monoclinic domains were elucidated. Specifically, a catalog was established of `permissible domain walls', where `permissible', as originally introduced by Fousek & Janovec [J. Appl. Phys. (1969), 40, 135-142], denotes a mismatch-free connection between two monoclinic domains along the corresponding domain wall. The present article continues the prior work by elaborating on the formalisms of permissible domain walls to describe domain microstructures formed by pairing the MC type monoclinic domains. Similarly to Paper I, 84 permissible domain walls are presented for MC type domains. Each permissible domain wall is characterized by Miller indices, the transformation matrix between the crystallographic basis vectors of the domains and, crucially, the expected separation of Bragg peaks diffracted from the matched pair of domains. All these parameters are provided in an analytical form for easy and intuitive interpretation of the results. Additionally, 2D illustrations are provided for selected instances of permissible domain walls. The findings can prove valuable for various domain-related calculations, investigations involving X-ray diffraction for domain analysis and the description of domain-related physical properties.

Crystallographic phase stability of nanocrystalline polymorphs TiO2 by tailoring hydrolysis pH

Nanocrystal TiO2 of high crystallinity (88.72 %) polymorphs have been synthesized by a unique simple route. At a low temperature under a measurable condition with differentiated hydrolysis pH of the reaction. Here titanium isopropoxide (TTIP) is used as a precursor, isopropyl alcohol (IP) is a peptizing agent and hydrolysis medium with variable pH (2.0, 2.5, 3.5, 4.5, 5.5, 7.0, 8.5, 9.5) acts as a promoter or catalyst of the reaction. We observed in the whole powder pattern fitting (WPPF) method, TiO2 consisting of 65.0 % anatase, 68.0 % brookite and 45.0 % rutile phase in weight fraction by tailoring different hydrolysis conditions with predominant crystal plane (101), (111), (110) for the individual polymorph anatase, brookite and rutile. The crystal lattice parameters, crystal structure, volume of the crystal lattice, crystal strain, asymmetry, d-spacing and average crystallite size were also studied for the polymorph. The percent of crystallinity dominating around 54.0 to 89.0 % of the titanium and oxygen atoms are arranged regularly and periodically observed for change in the molar ratio (r) tailoring the polymorph phase stability. TiO2 polymorph followed the blue shift at 319.00 to 336.00 nm and had good stability for the decreasing particle size (11.03 nm). This phenomenon has been revealed by transmission electron microscopy (TEM) into the polymorphs. Selected area electron diffraction (SAED) and nanobeam diffraction (NBD) showed the nanocrystal anatase with the prominent miller indices (101) and interplanar distance of 0.35 nm that was revealed by HR-TEM at the lowest pH. Nano anatase is ultrafine which was confirmed by EDS.

Exploring sustainable management by using green nano-silver to combat three post-harvest pathogenic fungi in crops

Global crop protection and food security have become critical issues to achieve the ‘Zero Hunger’ goal in recent years, as significant crop damage is primarily caused by biotic factors. Applying nanoparticles in agriculture could enhance crop yield. Nano-silver, or AgNPs, have colossal importance in many fields like biomedical, agriculture, and the environment due to their antimicrobial potential. In this context, nano-silver was fabricated by Citrus medica L. (Cm) fruit juice, detected visually and by UV–Vis spectrophotometric analysis. Further, AgNPs were characterized by advanced techniques. UV–Vis spectroscopic analysis revealed absorbance spectra at around 487 nm. The zeta potential measurement value was noted as -23.7 mV. Spectral analysis by FT-IR proved the capping of the acidic groups. In contrast, the XRD analysis showed the Miller indices like the face-centered cubic (fcc) crystalline structure. NTA revealed a mean size of 35 nm for nano-silver with a 2.4 × 108 particles mL−1 concentration. TEM analysis demonstrated spherical Cm-AgNPs with 20–30 nm sizes. The focus of this research was to evaluate the antifungal activity of biogenic AgNPs against post-harvest pathogenic fungi, including Aspergillus niger, A. flavus, and Alternaria alternata. The Cm-AgNPs showed significant antifungal activity in the order of A. niger > A. flavus > A. alternata. The biogenic Cm-AgNPs can be used for the inhibition of toxigenic fungi.

Automated analysis of surface facets: the example of cesium telluride

High-throughput screening combined with ab initio calculations is a powerful tool to explore technologically relevant materials characterized by complex configurational spaces. Despite the impressive developments achieved in this field in the last few years, most studies still focus on bulk materials, although the relevant processes for energy conversion, production, and storage occur on surfaces. Herein, we present an automatized computational scheme that is capable of calculating surface properties in inorganic crystals from first principles in a high-throughput fashion. After introducing the method and its implementation, we showcase its applicability, focusing on four polymorphs of Cs2Te, an established photocathode material for particle accelerators, considering slabs with low Miller indices and different terminations. This analysis gives insight into how the surface composition, accessible through the proposed high-throughput screening method, impacts the electronic properties and, ultimately, the photoemission performance. The developed scheme offers new opportunities for automated computational studies beyond bulk materials.