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The first step in comprehending the properties of Au10 clusters is understanding the lowest energy structure at low and high temperatures. Functional materials operate at finite temperatures; however, energy computations employing density functional theory (DFT) methodology are typically carried out at zero temperature, leaving many properties unexplored. This study explored the potential and free energy surface of the neutral Au10 nanocluster at a finite temperature, employing a genetic algorithm coupled with DFT and nanothermodynamics. Furthermore, we computed the thermal population and infrared Boltzmann spectrum at a finite temperature and compared it with the validated experimental data. Moreover, we performed the chemical bonding analysis using the quantum theory of atoms in molecules (QTAIM) approach and the adaptive natural density partitioning method (AdNDP) to shed light on the bonding of Au atoms in the low-energy structures. In the calculations, we take into consideration the relativistic effects through the zero-order regular approximation (ZORA), the dispersion through Grimme’s dispersion with Becke–Johnson damping (D3BJ), and we employed nanothermodynamics to consider temperature contributions. Small Au clusters prefer the planar shape, and the transition from 2D to 3D could take place at atomic clusters consisting of ten atoms, which could be affected by temperature, relativistic effects, and dispersion. We analyzed the energetic ordering of structures calculated using DFT with ZORA and single-point energy calculation employing the DLPNO-CCSD(T) methodology. Our findings indicate that the planar lowest energy structure computed with DFT is not the lowest energy structure computed at the DLPN0-CCSD(T) level of theory. The computed thermal population indicates that the 2D elongated hexagon configuration strongly dominates at a temperature range of 50–800 K. Based on the thermal population, at a temperature of 100 K, the computed IR Boltzmann spectrum agrees with the experimental IR spectrum. The chemical bonding analysis on the lowest energy structure indicates that the cluster bond is due only to the electrons of the 6 s orbital, and the Au d orbitals do not participate in the bonding of this system.

In this study, we report the lowest energy structure of bare Cu13 nanoclusters as a pair of enantiomers at room temperature. Moreover, we compute the enantiomerization energy for the interconversion from minus to plus structures in the chiral putative global minimum for temperatures ranging from 20 to 1300 K. Additionally, employing nanothermodynamics, we compute the probabilities of occurrence for each particular isomer as a function of temperature. To achieve that, we explore the free energy surface of the Cu13 cluster, employing a genetic algorithm coupled with density functional theory. Moreover, we discuss the energetic ordering of isomers computed with various density functionals. Based on the computed thermal population, our results show that the chiral putative global minimum strongly dominates at room temperature.

A novel, simple and inexpensive modification method using TEOS to increase the UV light, pH and temperature stability of a red-beet-pigment extracted from Beta vulgaris has been proposed. The effects on the molecular structure of betalains were studied by FTIR spectroscopy. The presence of betacyanin was verified by UV-Vis spectroscopy and its degradation in modified red-beet-pigment was evaluated and compared to the unmodified red-beet-pigment; performance improvements of 88.33%, 16.84% and 20.90% for UV light, pH and temperature stability were obtained, respectively,. Measurements of reducing sugars, phenol, and antioxidant contents were performed on unmodified and modified red-beet-pigment and losses of close to 21%, 54% and 36%, respectively, were found to be caused by the addition of TEOS. Polar diagrams of color by unmodified and modified red-beet-pigment in models of a beverage and of a yogurt were obtained and the color is preserved, although here is a small loss in the chromaticity parameter of the modified red-beet-pigment.

The first step in comprehending the properties of Au clusters is understanding the lowest energy structure at low and high temperatures. Functional materials operate at finite temperatures; however, energy computations employing density functional theory (DFT) methodology are typically carried out at zero temperature, leaving many properties unexplored. This study explored the potential and free energy surface of the neutral Au nanocluster at a finite temperature, employing a genetic algorithm coupled with DFT and nanothermodynamics. Furthermore, we computed the thermal population and infrared Boltzmann spectrum at a finite temperature and compared it with the validated experimental data. Moreover, we performed the chemical bonding analysis using the quantum theory of atoms in molecules (QTAIM) approach and the adaptive natural density partitioning method (AdNDP) to shed light on the bonding of Au atoms in the low-energy structures. In the calculations, we take into consideration the relativistic effects through the zero-order regular approximation (ZORA), the dispersion through Grimme's dispersion with Becke-Johnson damping (D3BJ), and we employed nanothermodynamics to consider temperature contributions. Small Au clusters prefer the planar shape, and the transition from 2D to 3D could take place at atomic clusters consisting of ten atoms, which could be affected by temperature, relativistic effects, and dispersion. We analyzed the energetic ordering of structures calculated using DFT with ZORA and single-point energy calculation employing the DLPNO-CCSD(T) methodology. Our findings indicate that the planar lowest energy structure computed with DFT is not the lowest energy structure computed at the DLPN0-CCSD(T) level of theory. The computed thermal population indicates that the 2D elongated hexagon configuration strongly dominates at a temperature range of 50-800 K. Based on the thermal population, at a temperature of 100 K, the computed IR Boltzmann spectrum agrees with the experimental IR spectrum. The chemical bonding analysis on the lowest energy structure indicates that the cluster bond is due only to the electrons of the 6 s orbital, and the Au d orbitals do not participate in the bonding of this system.

We fabricated a ZnO-based Schottky diode via the deposition of a ZnO film co-doped with Al + In (4 at.%) on a boron-doped ZnO film (8 at.%). Each film was prepared by layering coatings (2, 3, 4, and 5 layers) by sol–gel deposition. The finished diode consists of the combination of seven layers (each layer with a thickness of around 90 nm). The total thickness of the diode is around 700 nm. The films were previously studied and structurally, optically and electrically characterized. Additionally, for comparative purposes, we fabricated and characterized un-doped ZnO films. The energy bandgap values of the un-doped films, mono-doped films, and co-doped films were 3.30 eV, 3.32 eV, and 3.34 eV, respectively. X-ray diffraction did not show traces of different phases from hexagonal Wurtzite-type ZnO. The electrical resistivity values obtained were 386, 4.44 × 104, and 3.37 Ω-cm, respectively. The junction diodes were built by depositing layers of the high-resistivity material (ZnO:B) on ITO conductor substrates, followed by the deposition of layers of the low-resistivity material (ZnO:Al + In) on the same substrate. The I–V characteristics of these diodes were analyzed in terms of the number of the deposited layers (or the different thickness of the films). The results show a Schottky-type behavior in the dark and under light (spot lamp of 160 W), which is controlled by the thickness of the resistive layer. From the I–V curves, the characteristic parameters including barrier height, ideality factor, and series resistance were calculated. From the transconductance (gm=dI/dV), it was possible to identify the presence of all the layer–layer interfaces. Depending on the thickness of the resistive ZnO:B film, we found a region of negative differential resistance and a region of visible light detection.