Materials Open

This is a short description of the historical discovery of adamantane, the first diamondoid molecules, by Stanislav Landa of Czechoslovakia.

Heusler alloy is a ferromagnetic alloy based on the Heusler phase. It is an intermetallic alloy between metallic and non-metallic elements that can be non-ferromagnetic and has a BCC crystal structure. This paper presents the theory of thermodynamics and elastic deformation of full-Heusler A₂BC alloy with BCC structure built on the basis of statistical moment method (SMM). The paper presents numerical results for the temperature and pressure dependence of the mean nearest neighbor distance between two atoms, the density, the volume, the thermal expansion coefficient, the isotherm and adiabatic compressibilities, the isothermal elastic modulus, the heat capacities at constant volume and pressure, Young’s modulus, the bulk modulus, longitudinal and transverse wave velocities of alloys Co₂TaGa and Co₂VGa when using the coordination sphere method and the Mie–Lennard-Jones pair interaction potential. Some SMM calculation results agree well with available ab initio calculation results.

In this work, a study on structural, electronic, optical, and mechanical properties of monoclinic-type Mo₂S₃ (space group P21/M) has been examined. Optimized lattice constants of $a=6.08$Å, $b=3.32$Å, $c=8.70$Å and bond angles of $\alpha =\gamma =90^{\circ }$, $\beta =102.3^{\circ }$ have been calculated, and it appears that they are in close match to other theoretical and experimental data. Our bandstructure and density of states confirm the metallic properties of the molybdenum sesquisulfide, which also agrees well with other theoretical data. Importantly, the electron orbitals found in conduction (valence) bands can provide an explanation of covalent Mo–Mo (Mo–S) bonding inside the Mo₂S₃ lattice. For optical properties, a high absorption coefficient of $2.61\times 10^5{\mathrm{\text{cm}}}^{-1}$ has been obtained, suitable for applications within the vacuum ultraviolet (VUV) range. Our high reflectivity calculation suggests the use of metallic coating on other materials to reflect light. For mechanical properties, our elastic data also confirm the material’s stability mechanically, identifying it as covalent, anisotropic, and brittle. The micro-machinability parameter calculated further suggests that such material could be used as lubricants or oils for applications in mechanical engineering.

First-principle calculations and density functional theory (DFT) have been combined to comparatively investigate the band structure, phonon spectrum, and optical and elastic properties of one-dimensional nanotube-like Bi. Our calculation reveals that Bi exhibits metallic properties, based on the valence band top (VBT) that lies above the conduction band bottom (CBB), and this is known as a negative bandgap. The optical bandgap is found to be very small, with a value of 257meV. The absorption coefficient is observed to be very high, up to $1.89\times 10^5$cm${}^{-1}$. This quantity falls within the vacuum ultraviolet (VUV) region. According to our reflectivity data, up to 82% of light has been reflected, which could be suitable for optical coating. Our elastic calculations further suggest the Bi-material should be brittle and covalent. Our data provide a deep understanding of various properties of Bismuth and could be useful to other theoretical and experimentalists.

To produce the free-standing electrodes, a binder-free direct growth method was employed for electrode fabrication. A NiCo₂O₄@Ni-MOF (metal–organic framework) composite was synthesized using a one-pot hydrothermal method. Initially, a NiCo₂O₄ nanowire array was cultivated on Ni foam, serving as a connecting bridge to ensure robust adherence of the Ni-MOF to the substrate. The structures of NiCo₂O₄ nanowire arrays exhibit the capacity for numerous redox reactions. Hybridizing MOF with transition metal oxide (TMO) nanoarchitectures can significantly alleviate the small specific surface area and aggregation tendency of TMOs. The highest energy storage capacity was obtained when the ratio of nickel to terephthalic acid (TPA) was 4:1. NiCo₂O₄@Ni-MOF (Ni:$\mathrm{\text{TPA}}=4$:1) exhibited a high storage capacitance of 1700F/g. The integration of MOF with TMO nanoarchitectonics as materials for supercapacitor electrodes can enhance porous structure and facilitate diffusion during both charging and discharging processes.

Electrospinning represents a simple, cost-effective technique that allows the production of continuous fibers, with diameters ranging from the micrometer to the nanometer scale. Mixing particles in the polymer feed solution could result in composite fibers, with various potential applications, depending on the particle filler. The influence of electrospinning parameters on the fiber morphology must be investigated to obtain undamaged fibers without large agglomerates. This research presents polystyrene (PS)-based electrospun composite fibers, containing the first- and the second-generation Grubbs’ catalyst (G1 and G2). Loading of both catalysts was 1wt.% in the composite fibers, and the influence of different solution flow rates on fiber diameter, shape and regularity was investigated. Applied flow rates were 5, 10, 15 and 20ml/h for both composites (PS-G1 and PS-G2). Software analysis of field emission scanning electron microscopy (FESEM) images has revealed that flow rate has a higher influence on the diameter increase in PS-G1 compared to PS-G2, due to a difference in electrostatic forces and polymer-catalyst interactions. In both composites, 10ml/h was the threshold for producing smooth and undamaged fibers, further enhanced in PS-G2, where large agglomerates were observed at 20ml/h. Furthermore, in both composites, fiber diameter distribution was significantly wider at higher flow rates, which is not a desirable feature in composites. The presented results demonstrated the synergy between different parameters that influence the formation and morphology of electrospun PS-based composites and could help in the future design and processing of continuous composite fibers.

The green synthesis of gold nanoparticles (Au NPs) using extracts or active ingredients from traditional Chinese medicine presents a novel approach characterized by simplicity, environmental friendliness, and independence from specific conditions. This innovative method combines the photothermal conversion properties of Au NPs with the chemotherapeutic effects of traditional Chinese medicine components, significantly enhancing anticancer efficacy. Celastrol (Cel), an effective medicinal ingredient extracted from the traditional Chinese herb Tripterygium wilfordii Hook. f. (TW), exhibits outstanding anticancer properties. In this study, Cel was successfully employed for the novel green synthesis of gold nanoparticles, forming Cel-Au NPs with a particle size of 50nm. Cel-Au NPs demonstrated excellent photothermal responsiveness, thermostability, and biocompatibility. The cytotoxicity of Cel-Au NPs on A549 cells reached approximately 80% upon exposure to 808nm near-infrared (NIR) irradiation. The anticancer activity was attributed to the induction of apoptosis and necrosis, achieved by elevating intracellular reactive oxygen species (ROS) levels and modulating the expression of apoptosis-related proteins. In conclusion, our synthesized Cel-Au NPs exhibited exceptional capabilities in chemotherapy and photothermal therapy, demonstrating excellent therapeutic efficacy and safety for cancer treatment.

This paper investigates a comparative analysis of technology computer-aided design (TCAD) versus machine learning (ML) technique for ferroelectric-based substrate metal oxide semiconductor field effect transistor (FE-MOSFET), which shows the low power energy storage device and ML algorithms reduce the time or overall process. The simulations carried out through TCAD require approximately 44–46 days, encompassing variations in input parameters like gate work function (${\mathrm{\Phi }}_{\mathrm{\text{M}}}$), doping concentration ($N_{\mathrm{\text{D}}}$), channel doping ($N_{\mathrm{\text{ch}}}$), gate-to-source voltage ($V_{\mathrm{\text{gs}}}$), and drain-to-source voltage ($V_{\mathrm{\text{ds}}}$). In order to lower the computing cost of numerical TCAD device simulations, a new ML-assisted technique is provided for studying the FE-MOSFET. To reduce the runtime of physics-based TCAD by about 10–12h for each iteration, a ML-based prediction alternative is created. The proposed combination of TCAD device simulation and ML algorithms is the future of the next generation of electronics.

This study analyzes the impact of zinc oxide (ZnO) decoration on the structure, stability and electronic properties of the alkyl-substituted thiophene-vinyl carbazole (3-MeTH-VCZ) copolymer, employing density functional theory (DFT)-based quantum atomistix toolkit (ATK) software. This analysis shows a negative interaction energy between the ZnO and the pristine 3-MeTH-VCZ, facilitating substantial charge transfer. Furthermore, the composite (3-MeTH-VCZ-ZnO) formed by the decoration of ZnO in the pristine 3-MeTH-VCZ shows improved electronic properties compared to its pristine counterpart. This improvement is evidenced by an approximate 62% reduction in the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap, confirmed by shifts observed in the molecular energy spectrum (MES) and density of state (DOS) profiles. The reduction in the HOMO-LUMO gap suggests enhanced physicochemical and electrochemical sensitivity of the synthesized composites to external stimuli, making them promising candidates for sensing and optoelectronic devices.