Investigation Of Structure Research Articles

Challenges in Ground-Penetrating Radar Application in Structural Elements: Determination of the Dielectric Constant of Glued Laminated Timber Case Study

In this paper, some of the basic information on Ground-Penetrating Radar (GPR), its applications (especially in the field of civil engineering) and limitations are presented. As a non-destructive technique, GPR is a powerful tool for the investigation of structures and structural members, roads, geological layers, archaeological sites and many more. The technology is based on electromagnetic radiation in the UHF/VHF range (10 MHz to 3 GHz). The choice of the frequency depends on the intended use, depth and size of the target and medium where the target is located. Joined with other testing methods (ultrasound method, dynamic methods with forced or ambient vibrations, electrical conductivity testing, etc.), GPR can provide a deep insight into the investigated object. However, like many other non-destructive methods, the choice of input parameters may affect the results. In this regard, a case study presented in this paper demonstrates not only different applications of GPR in civil engineering but also the determination (calibration) of one of those input parameters: the dielectric constant of glued laminated timber. The challenge here was not only to investigate the influence of the direction of measurements with regards to the direction of the fibers but also to acknowledge the contribution of the test antenna used during testing and dielectric constant calibration.

How Cryo-EM Revolutionized the Field of Bioenergetics

Abstract Ten years ago, the term “resolution revolution” was used for the first time to describe how cryogenic electron microscopy (cryo-EM) marked the beginning of a new era in the field of structural biology, enabling the investigation of previously unsolvable protein targets. The success of cryo-EM was recognized with the 2017 Chemistry Nobel Prize and has become a widely used method for the structural characterization of biological macromolecules, quickly catching up to x-ray crystallography. Bioenergetics is the division of biochemistry that studies the mechanisms of energy conversion in living organisms, strongly focused on the molecular machines (enzymes) that carry out these processes in cells. As bioenergetic enzymes can be arranged in complexes characterized by conformational heterogeneity/flexibility, they represent challenging targets for structural investigation by crystallography. Over the last decade, cryo-EM has therefore become a powerful tool to investigate the structure and function of bioenergetic complexes; here, we provide an overview of the main achievements enabled by the technique. We first summarize the features of cryo-EM and compare them to x-ray crystallography, and then, we present the exciting discoveries brought about by cryo-EM, particularly but not exclusively focusing on the oxidative phosphorylation system, which is a crucial energy-converting mechanism in humans.

Nanodosimetric investigation of the track structure of therapeutic carbon ion radiation. Part 1: measurement of ionization cluster size distributions.

At the Heidelberg Ion-Beam Therapy Center, the track structure of carbon ions of therapeutic energy after penetrating layers of simulated tissue was investigated for the first time. Measurements were conducted with carbon ion beams of different energies and polymethyl methacrylate (PMMA) absorbers of different thicknesses to realize different depths in the phantom along the pristine Bragg peak. Ionization cluster size (ICS) distributions resulting from the mixed radiation field behind the PMMA absorbers were measured using an ion-counting nanodosimeter. Two different measurements were carried out: (i) variation of the PMMA absorber thickness with constant carbon ion beam energy and (ii) combined variation of PMMA absorber thickness and carbon ion beam energy such that the kinetic energy of the carbon ions in the target volume is constant. The data analysis revealed unexpectedly high mean ICS values compared to stopping power calculations and the data measured at lower energies in earlier work. This suggests that in the measurements the carbon ion kinetic energies behind the PMMA absorber may have deviated considerably from the expected values obtained by the calculations. In addition, the results indicate the presence of a marked contribution of nuclear fragments to the measured ICS distributions, especially if the carbon ion does not cross the target volume.

Deciphering Pauling's Third Rule: Uncovering Strong Anharmonicity and Exceptionally Low Thermal Conductivity in TlAgSe for Thermoelectrics

AbstractThe elucidation of chemical bonding, coupled with an exploration of the correlated dynamics of constituent atoms, is essential for unravelling the underlying mechanism responsible for low lattice thermal conductivity (κL) exhibited by a crystalline solid, which is essential for thermoelectrics and thermal barrier coatings. In this regard, Pauling's third empirical rule, which deals with the cationic repulsion due to proximity in the face or edge shared polyhedra in a crystal structure, can bring about the lattice instability required to suppress the κL. Here, we demonstrate the presence of such instability in a ternary selenide, TlAgSe, leading to a ultra‐low κL of 0.17 W/m.K at 573 K. Our study reveals the instability arising from Ag−Ag repulsion within edge‐shared AgSe4 tetrahedra through investigation of the local structure using synchrotron X‐ray pair distribution function (PDF) analysis and supported by first‐principles density functional theory calculations. We observe correlation between weakening in the Ag and the Tl‐sublattice, providing direct experimental evidence of Pauling's third empirical rule. The correlated rattling of Ag and Tl induces a highly anharmonic lattice and low energy optical phonons, resulting in suppressed sound velocity and ultralow κL in TlAgSe. The electronic origin of soft and anharmonic lattice is the presence of filled antibonding states in the valence band near the Fermi level constructed by Ag(4d)−Se(4p) and Tl(6s)−Se(4p) interactions. This work demonstrates that the evidence of dynamic distortion in a crystal lattice is governed by the third empirical rule given by Pauling, which can act as a potential new strategy for diminishing κL in crystalline solids.

(Y3+/Sm3+)-doped and co-doped CoFe2O4 for heterogeneous advanced oxidation process: structural, magneto-optical, and photocatalytic investigations.

The photocatalytic properties of CoFe2O4 nanoparticles were activated by the doping and co-doping of a low level of Y3+ and Sm3+ cations. After optimizing the annealing temperature, 900°C was found to be the optimal temperature for the successful incorporation of Y3+ and Sm3+ into the spinel structure. The purity of our samples annealed at 900°C was confirmed using several characterization methods, including PXRD, SEM, XPS, VSM, FTIR, and Raman spectroscopy. Thus, we were able to increase the photocatalytic degradation of orange G dye from 9.9 to 64.63% for the Sm3+-doped sample, 76.42% for the Y3+-doped sample, and even 85.81% for the co-doped sample under 60min of UV-visible light irradiation. The beneficial effect of samarium and yttrium doping and co-doping is attributed to several factors: the first factor is doped and co-doped rare earth impurities induce distortion in the lattice, the larger the ionic radii of dopant element, the highest is the photocatalytic activity; second factor, upon doping and co-doping of rare earth impurities in the structure of CoFe2O4 leads to the creation of donor state level within the band gap, causing the Fermi energy to shift near the conduction band. Third factor, co-doping produced strong interactions, which accelerated photocarrier mobility and transport; lastly, longer electron-holes lifetime. We have provided a detailed study of the structural, vibrational, and optical properties to support our conclusions.

Research into the Structure and Adhesion of WCCoCr Coatings Plasma-Sprayed onto Castings of AlSi Alloy Plates

The article presents structural investigations and mechanical properties of hard coatings deposited by spraying WCCoCr powder in an argon-hydrogen plasma jet onto the surfaces of AlSi10Mg alloy casting plates. Two variants (A and B) of processing parameters of the powder spraying process onto the surface of silumin plates were applied, resulting in different coating thickness. The coating applied according to variant A was done with 12 passes, and its thickness was approximately 150 μm. The coating applied according to variant B was done with 20 passes, and its thickness was about 320 μm. The microstructures of these coatings are similar, consisting of wavy, alternately deposited phases of solid solutions with varying concentrations of elements, and fine spherical phases, irregularly dispersed carbides. A qualitative analysis of the distribution of microstructure components was performed based on surface mapping. Precipitates differing in their degree of grayness and shape were identified based on microanalysis of their chemical composition. The porosity assessment of coatings performed in five randomly selected areas amounts to an average of 9%. The applied coatings exhibit good adhesion to the substrate, as evidenced by the absence of delamination during scratching tests using a diamond Rockwell indenter loaded with a force of 10 N. The coating hardness averaged 1180HV0.2. The test results indicate the high quality of the WCCoCr coatings, regardless of their thickness.

Investigation of the crystal structure, spectral properties, and interactions of N-(R-nitrophenylsulfonamido)benzoic acids with human serum albumin

This study introduced the synthesis of two novel compounds in the N-(R-nitrophenylsulfonamido)benzoic acids (NO2-SBA), designated as HL6 and HL8. Detailed structural information for HL6 and HL8 was acquired through the employment of various characterization techniques such as single-crystal and powder X-ray diffraction, FT-IR spectroscopy, 1H and 13C NMR spectroscopy, and elemental analysis. X-ray diffraction and Hirshfield surface analysis provides a comparative analysis of hydrogen bonding in HL6·H2O and HL8, revealing significant differences in their interaction patterns and resulting crystal structures. Although both molecules possess the same number of hydrogen bond donors and acceptors, the nature of these interactions and their orientations lead to distinct packing arrangements. In HL6·H₂O, the presence of water molecules introduces additional hydrogen bonding possibilities, which are absent in HL8, significantly affecting the overall structure. Additionally, interactions of all nine compounds in the NO2-SBA series [categorized as o-ABA: HL1–HL3, m-ABA: HL4–HL6, and p-ABA: HL7–HL9] with human serum albumin (HSA) were investigated to understand how structural characteristics influence binding mechanisms and affinity. Fluorescence spectroscopy was employed to further examine these interactions, providing a better understanding of their pharmacological properties. The compounds exhibited moderate affinity to HSA, with the o-ABA series displaying a binding constant (Kb) ten times stronger than the other series, underscoring the significant role of the N,R groups in binding interactions.

An Insight Into Experimental and Theoretical Investigation of Structure, Photophysical Property by ESIPT Processes and Biological Activities of Schiff Base Copper Complex

ABSTRACTA novel Schiff base (BSSMO) and its copper complex have been synthesized, and their structure was delineated using single crystal XRD studies. Computational techniques were used to design and evaluate BSSMO‐based luminophores, revealing a significant intramolecular hydrogen bond within the molecule. Understanding ESIPT is crucial for optimizing photophysical and luminophore properties of organic molecules, especially for advancing optoelectronic devices. The study also explored the mechanisms of GSIPT and ESIPT for these BSSMO‐based luminophores using transition state theory, charge distribution, molecular orbital analysis, and quantum theory of atoms in molecules. Results advocated that BSSMO‐L2 exhibits higher absorption compared with BSSMO‐L1 and the same trend is observed in emission spectral studies. However, the intensity of enol emissions in BSSMO‐L2 is lower than that of keto (BSSMO‐L3) emissions and the S1 (Keto form) emission of BSSMO‐L3 shows significantly larger values, making it attractive for optoelectronic devices. The findings offer valuable insights for the development of ESIPT emitters with distinct photophysical properties. The in silico antidiabetic study of BSSMO‐L2 explores the interaction with PPAR‐γ protein, revealing a moderate affinity and stable complex, enhancing its bio‐potential for future applications. The in vitro anticancer study of Cu‐BSSMO‐L2 complex shows a potential anticancer effect through mitochondrial and extrinsic death receptor mediated pathways. These insights contribute to the design of novel benzenesulfonamide‐based bioactive molecules.

Atomic Force Microscopy’s Application for Surface Structure Investigation of Materials Synthesized by Laser Powder Bed Fusion

Atomic Force Microscopy’s Application for Surface Structure Investigation of Materials Synthesized by Laser Powder Bed Fusion

Adsorption, photocatalysis, and sonocatalytic activities of LaFeO3/methylcellulose/multi-walled carbon nanotubes-NiCu2O4/Zn for removal of organic pollutant: preparation, main factor, and mechanism

The primary objective of this study was to create and analyze a new type of LaFeO3/methylcellulose/multi-walled carbon nanotubes-NiCu2O4/Zn nanocomposite, called LFO/MC/MWCNT-NCO/Z, which has multiple functions. Structural investigation using field emission scanning electron microscopy showed that the nanoparticles (40–50 nm) were evenly distributed throughout the nanocomposite, suggesting that they were successfully incorporated without any clumping. FTIR research verified the existence of functional groups that facilitate electrostatic interactions with contaminants, hence strengthening catalytic performance and improving adsorption efficiency. The BET analysis revealed a significantly high specific surface area of 72.61 m2/g, which greatly enhances its ability to adsorb substances. The nanocomposite demonstrated high removal efficiency in adsorption (74.55%), photocatalysis (68.19%), and sonocatalysis (91.22%) procedures, highlighting its potential for effectively removing bisphenol A as organic pollutants. The synthesized LFO/MC/MWCNT-NCO/Z nanocomposite shows great potential in effectively eliminating organic contaminants from water solutions. This offers a sustainable way to address water pollution and protect human health and the environment.

Exploring novel Zn2SeX (X=S, Te) ternary chalcogenide: Studying the effect of chalcogen substitution on optoelectronic, and thermoelectric performance

Ternary-type semiconductor chalcogenide materials are distinguished by their outstanding thermal performance and tunable optoelectronic features. The electronic structure, optical, and transport features of novel Zn2SeX ternary (X=S, Te) semiconductors are investigated by employing the widely used density functional theory. Based on the band structure investigation, these materials were anticipated tohave a direct energy gap. The results demonstrated that direct energy losses were caused by the orbitals hybridization of S-p and the Se/Te-d in both materials. Compared to Zn2SeTe, Zn2SeS has a wider band gap at the Γ-point, meaning that electrons will have a lower effective mass and atoms possess a greater effective mass. The elements of the complex dielectric function and the significant optical properties were explored for potential use in optoelectronic applications. The unique peaks in I(ω) confirm extensive absorption in the UV range. They may be employed as very effective ultraviolet-reflecting materials based on the peaks in the reflection spectrum that have been observed. Since both materials positive Seebeck coefficient display p-type conductivity over the whole temperature range.

Structure, impedance spectroscopy, and magnetic properties of nanostructured composites (1-x)CoFe2O4–xPbTiO3

The article presents a comprehensive investigation of the crystal structure, impedance spectra, magnetic, magnetodielectric, and magnetoresistive properties of (1-x)CoFe2O4–xPbTiO3 composites with varying concentrations (х = 0, 0.2, 0.4, and 0.6). The study also examines the effects of applying a uniaxial pressure of 1 GPa to the synthesized powders using Bridgman anvils. Our findings reveal that the synthesis of these composites results in the formation of an additional phase, lead hexaferrite PbFe12O19, which exhibits multiferroic properties. Additionally, the coherent scattering region of the components is significantly reduced after mechanical activation. Notably, the real part of the resistivity ρ′(ω) of nanostructured CoFe2O4 ceramics increases eightfold at T = 240 °C. The composites demonstrate significant magnetoresistance at room temperature, reaching up to 250 %. The study also reveals that the signs of the magnetodielectric MD(B) and magnetoresistive coefficient MR(B) vary with the frequency of the measuring field for certain concentrations. Using the first-order reversal curve (FORC) method, it was observed that after nanostructuring CoFe2O4 through mechanical activation, the interaction field Hu shifts from ± 0.6 kOe to ± 0.8 kOe, while the coercive field Hc increases from 1.05 kOe to 5 kOe. Moreover, the two-dimensional FORC maps of the composites show increased complexity, due to the formation of additional magnetic phases.

Physical Properties of an Efficient MAPbBr3/GaAs Hybrid Heterostructure for Visible/Near-Infrared Detectors

Semiconductor photodetectors can work only in specific material-dependent light wavelength ranges, connected with the bandgaps and absorption capabilities of the utilized semiconductors. This limitation has driven the development of hybrid devices that exceed the capabilities of individual materials. In this study, for the first time, a hybrid heterojunction photodetector based on methylammonium lead bromide (MAPbBr3) polycrystalline film deposited on gallium arsenide (GaAs) was presented, along with comprehensive morphological, structural, optical, and photoelectrical investigations. The MAPbBr3/GaAs heterojunction photodetector exhibited wide spectral responsivity, from 540 to 900 nm. The fabrication steps of the prototype device, including a new preparation recipe for the MAPbBr3 solution and spinning, will be disclosed and discussed. It will be shown that extending the soaking time and refining the precursor solution’s stoichiometry may enhance surface coverage, adhesion to the GaAs, and film uniformity, as well as provide a new way to integrate MAPbBr3 on GaAs. Compared to the pristine MAPbBr3, the enhanced structural purity of the perovskite on GaAs was confirmed by X-ray Diffraction (XRD) upon optimization compared to the conventional glass substrate. Scanning Electron Microscopy (SEM) revealed the formation of microcube-like structures on the top of an otherwise continuous MAPbBr3 polycrystalline film, with increased grain size and reduced grain boundary effects pointed by Energy-Dispersive Spectroscopy (EDS) and cathodoluminescence (CL). Enhanced absorption was demonstrated in the visible range and broadened photoluminescence (PL) emission at room temperature, with traces of reduction in the orthorhombic tilting revealed by temperature-dependent PL. A reduced average carrier lifetime was reduced to 13.8 ns, revealed by time-resolved PL (TRPL). The dark current was typically around 8.8 × 10−8 A. Broad photoresponsivity between 540 and 875 nm reached a maximum of 3 mA/W and 16 mA/W, corresponding to a detectivity of 6 × 1010 and 1 × 1011 Jones at −1 V and 50 V, respectively. In case of on/off measurements, the rise and fall times were 0.40 s and 0.61 s or 0.62 s and 0.89 s for illumination, with 500 nm or 875 nm photons, respectively. A long-term stability test at room temperature in air confirmed the optical and structural stability of the proposed hybrid structure. This work provides insights into the physical mechanisms of new hybrid junctions for high-performance photodetectors.

Cu34S6(PFBT)22(PPh3)6: A Cu12S6 Core‐Based Nanocluster with Long‐Lived Phosphorescent Crystallization‐Induced Emission Enhancement for Selectively Acetonitrile Sensing

AbstractAtomically precise copper nanoclusters with crystallization‐induced emission enhancement (CIEE) have garnered significant academic interests‐ but the rational design of high‐nuclearity Cu nanoaggregates with precise atomic structures and the CIEE effect remains a long‐standing challenge. Herein, a new atomically precise copper nanocluster co‐protected by thiolate, phosphine, and S2− ligands, formulated as Cu34S6(PFBT)22(PPh3)6 (Cu34, PFBT = pentafluorobenzenethiol, PPh3 = triphenylphosphine), is reported, which possesses a typical Cu12S6 core and a Cu22S22P6 shell. Under photoexcitation at 505 nm, Cu34 exhibits strong red‐light emission with a photoluminescence quantum yield of 4.1%. DFT calculations confirm that the emission stems from the ligand‐to‐metal charge transfer (LMCT) transition. This nanoaggregate shows a strong CIEE effect, with the crystalline form exhibiting an 800‐fold enhancement in emission intensity compared to its solution form. An in‐depth structural investigation of the ligand shell reveals that the extensive C−H···F, C−H···π, and π···π interactions significantly restrict the intra‐ and inter‐molecular rotations and vibrations, accounting for the CIEE phenomena. The red emission of Cu34 can be selectively quenched by CH3CN, with a lower detection limit of 9.36 µM (0.38 ppm). This study advances the development of high‐nuclearity copper nanocluster with the CIEE effect and holds significant potential for applications in selectively sensing volatile organic compounds (VOCs).

Effect of Sr substitution on the structural, dielectric and ferroelectric property of BaTiO3

We have performed a comprehensive study to explore the effect of Sr substitution on the structural and ferroelectric properties of BaTiO3(BTO) with compositions Ba1-xSrxTiO3for 0 ⩽x⩽ 1. The room temperature structural investigation inferred that the samples with compositionsx> 0.30 has cubic phase instead of tetragonal as for pristine BTO. The temperature dependent dielectric studies illustrate that all well-known three structural phase transitions of BTO are coming closer to each other and the cubic phase is shifted towards lower temperature with increasing Sr content. The frequency dependent dielectric measurements show that there exists the mesoscopic subdomain, whose relaxation time decreases with increasing Sr concentration. The Sr substitution enhanced the ferroelectric properties and maximum remnant polarization at room temperature is observed for 20% Sr substituted sample. The frequency dependent dielectric measurements illustrate the relaxation which could be due to the mesoscopic subdomain, and its relaxation time decreases with increasing Sr concentration. The frequency dependentP-Emeasurements at room temperature infer that for 30% Sr substituted sample, the ferroelectric domain switching is dominated by the rate of nucleation whereas in other compositions forx< 0.3, it is governed by the domain wall speed. The Raman measurements infer the rearrangement of the domain configuration with Sr substitution. Modification in the intensity of the E(TO4) and A(TO3) Raman modes with electric field is also observed for 30% Sr substituted sample and the origin of this is also discussed.

Modelling protein complexes with crosslinking mass spectrometry and deep learning

Scarcity of structural and evolutionary information on protein complexes poses a challenge to deep learning-based structure modelling. We integrate experimental distance restraints obtained by crosslinking mass spectrometry (MS) into AlphaFold-Multimer, by extending AlphaLink to protein complexes. Integrating crosslinking MS data substantially improves modelling performance on challenging targets, by helping to identify interfaces, focusing sampling, and improving model selection. This extends to single crosslinks from whole-cell crosslinking MS, opening the possibility of whole-cell structural investigations driven by experimental data. We demonstrate this by revealing the molecular basis of iron homoeostasis in Bacillus subtilis.

Investigation of structure, optoelectronic, and thermodynamic properties of gallium-based perovskites GaMF3 (M = Ca, and Cd) for solar cell applications

Investigation of structure, optoelectronic, and thermodynamic properties of gallium-based perovskites GaMF3 (M = Ca, and Cd) for solar cell applications

Towards an EPR on a Chip Spectrometer for Monitoring Radiation Damage During X-ray Absorption Spectroscopy

AbstractElectron paramagnetic resonance (EPR) spectroscopy is an essential tool to investigate the effects of ionizing radiation, which is routinely administered for reducing contaminations and waste in food products and cosmetics as well as for sterilization in industry and medicine. In materials research, EPR methods are not only employed as a spectroscopic method of structural investigations, but also have been employed for detection of changes in electronic structure due to radiation damage from high energy X-rays, for example, to monitor radical formation inside biomolecules caused by X-ray irradiation at carbon, nitrogen, and oxygen K-edges at synchrotron facilities. Here a compact EPR spectrometer, based on EPR-on-a-chip (EPRoC) sensor and a portable electromagnet, has been developed as a solution for monitoring radiation damage of samples during their investigation by X-ray absorption spectroscopy (XAS) at synchrotron facilities. A portable electromagnet with a soft iron core and forced air temperature stabilization was constructed as the source of the external magnetic field. The sweep range of magnetic field inside the most homogeneous region of the portable electromagnet is 12–290 mT. The compact spectrometer performance was evaluated by placing the EPRoC sensor inside either a commercial electromagnet or the portable electromagnet to record the EPR spectrum of tempol, irradiated alanine, and dilithium phthalocyanine (Li2Pc). The potential performance of the portable spectrometer for the detection of radiation damage in organic compounds and transition metal-containing catalysts during XAS measurements in both fluorescence and transmission modes was calculated with promising implications for measurements after implementation in a synchrotron-based XAS spectrometer.

The structure investigation of GH174 endo-1,3-fucanase revealed an unusual glycoside hydrolase fold

Sulfated fucan has attracted increasing research interest due to its various biological activities. Endo-1,3-fucanases are favorable tools for structure investigation and structure-activity relationships establishment of sulfated fucan. However, the three-dimensional structure of enzymes from the GH174 family has not been disclosed, which hinders the understanding of the action mechanism. This study reports the first crystal structure of endo-1,3-fucanase from GH174 family (Fun174A) at a resolution of 1.60 Å. Notably, Fun174A exhibited an unusual distorted β-sandwich fold, which is distinct from other known glycoside hydrolase folds. The conserved amino acid residues D119 and H154 were proposed as the catalytic residues in the family. Molecular docking suggested that Fun174A primarily recognized sulfated fucan through a series of polar amino acid residues around the substrate binding pocket. Furthermore, structural bioinformatics analysis suggested that the structural analogs of Fun174A may be extensively implicated in the bacterial metabolism of polysaccharides, which provided opportunities for the discovery of novel glycoside hydrolase. This study offers new insights into the structural diversity of glycoside hydrolases and will contribute to the establishment of a novel clan of glycoside hydrolases.

Exploring the structural, electronic, mechanical, magnetic and optical properties of Cs-based hydride-perovskites CsXH3 (X = Cr, Mn) for hydrogen storage application

Low cast hydride-perovskites are more efficient in power conversion and for energy storage. Here in, structural investigation, electronic, mechanical and optical properties of hydrogen based CsXH3 (X = Cr, Mn) compounds using the density functional theory. The result shows that both materials crystallize into cubic structure. The thermodynamic and dynamic stabilities are conformed through formation energy and phonon dispersion curve. The optimized lattice constants are 3.52 Å and 3.54 Å for CsCrH3 and CsMnH3 respectively. Both materials are found to be half metallic in nature. IR-Elast package are used to obtain elastic constants. The elastic study presents that both materials are ductile and have anisotropic nature. The optical parameters are studied in the range of 0 eV to 10 eV. The optical results show that both materials have an excellent optical absorption. The values obtained of gravimetric hydrogen storage capacity for these compounds are 1.55 % and 1.58 % for CsMnH3 and CsCrH3 respectively indicating that these materials can be an excellent candidate for hydrogen energy storage.