Probing the Structural and Electronic Properties of the Anionic and Neutral Tellurium-Doped Boron Clusters TeBnq (n = 3-16, q = 0, -1).

In this study, we employ density functional theory along with the artificial bee colony algorithm for cluster global optimization to explore the low-lying structures of TeBnq (n = 3-16, q = 0, -1). The primary focus is on reporting the structural properties of these clusters. The results reveal a consistent doping pattern of the tellurium atom onto the in-plane edges of planar or quasi-planar boron clusters in the most energetically stable isomers. Additionally, we simulate the photoelectron spectra of the cluster anions. Through relative stability analysis, we identify three clusters with magic numbers -TeB7-, TeB10, and TeB12. The aromaticity of these clusters is elucidated using adaptive natural density partitioning (AdNDP) and magnetic properties analysis. Notably, TeB7- exhibits a perfect σ-π doubly aromatic structure, while TeB12 demonstrates strong island aromaticity. These findings significantly contribute to our understanding of the structural and electronic properties of these clusters.

Investigation of Structures, Stabilities, and Electronic and Magnetic Properties of Niobium Carbon Clusters Nb7Cn (n = 1-7).

The geometrical structures, relative stabilities, and electronic and magnetic properties of niobium carbon clusters, Nb7Cn (n = 1-7), are investigated in this study. Density functional theory (DFT) calculations, coupled with the Saunders Kick global search, are conducted to explore the structural properties of Nb7Cn (n = 1-7). The results regarding the average binding energy, second-order difference energy, dissociation energy, HOMO-LUMO gap, and chemical hardness highlight the robust stability of Nb7C3. Analysis of the density of states suggests that the molecular orbitals of Nb7Cn primarily consist of orbitals from the transition metal Nb, with minimal involvement of C atoms. Spin density and natural population analysis reveal that the total magnetic moment of Nb7Cn predominantly resides on the Nb atoms. The contribution of Nb atoms to the total magnetic moment stems mainly from the 4d orbital, followed by the 5p, 5s, and 6s orbitals.

Exploring the stability and aromaticity of rare earth doped tin cluster MSn16- (M = Sc, Y, La).

Rare earth elements have high chemical reactivity, and doping them into semiconductor clusters can induce novel physicochemical properties. The study of the physicochemical mechanisms of interactions between rare earth and tin atoms will enhance our understanding of rare earth functional materials from a microscopic perspective. Hence, the structure, electronic characteristics, stability, and aromaticity of endohedral cages MSn16- (M = Sc, Y, La) have been investigated using a combination of the hybrid PBE0 functional, stochastic kicking, and artificial bee colony global search technology. By comparing the simulated results with experimental photoelectron spectra, it is determined that the most stable structure of these clusters is the Frank-Kasper polyhedron. The doping of atoms has a minimal influence on density of states of the pure tin system, except for causing a widening of the energy gap. Various methods such as ab initio molecular dynamics simulations, the spherical jellium model, adaptive natural density partitioning, localized orbital locator, and electron density difference are employed to analyze the stability of these clusters. The aromaticity of the clusters is examined using iso-chemical shielding surfaces and the gauge-including magnetically induced currents. This study demonstrates that the stability and aromaticity of a tin cage can be systematically adjusted through doping.

Aromatic and magnetic properties in a series of heavy rare earth-doped Ge6 cluster anions.

A series of pentagonal bipyramidal anionic germanium clusters doped with heavy rare earth elements, REGe 6 - (RE = Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu), have been identified at the PBE0/def2-TZVP level using density functional theory (DFT). Our findings reveal that the centrally doped pentagonal ring structure demonstrates enhanced stability and heightened aromaticity due to its uniform bonding characteristics and a larger charge transfer region. Through natural population analysis and spin density diagrams, we observed a monotonic decrease in the magnetic moment from Gd to Yb. This is attributed to the decreasing number of unpaired electrons in the 4f orbitals of the heavy rare earth atoms. Interestingly, the system doped with Er atoms showed lower stability and anti-aromaticity, likely due to the involvement of the 4f orbitals in bonding. Conversely, the systems doped with Gd and Tb atoms stood out for their high magnetism and stability, making them potential building blocks for rare earth-doped semiconductor materials.

Making Sense of the Growth Behavior of Ultra-High Magnetic Gd2-Doped Silicon Clusters.

The growth behavior, stability, electronic and magnetic properties of the Gd2Sin- (n = 3-12) clusters are reported, which are investigated using density functional theory calculations combined with the Saunders 'Kick' and the Artificial Bee Colony algorithm. The lowest-lying structures of Gd2Sin- (n = 3-12) are all exohedral structures with two Gd atoms face-capping the Sin frameworks. Results show that the pentagonal bipyramid (PB) shape is the basic framework for the nascent growth process of the present clusters, and forming the PB structure begins with n = 5. The Gd2Si5- is the potential magic cluster due to significantly higher average binding energies and second order difference energies, which can also be further verified by localized orbital locator and adaptive natural density partitioning methods. Moreover, the localized f-electron can be observed by natural atomic orbital analysis, implying that these electrons are not affected by the pure silicon atoms and scarcely participate in bonding. Hence, the implantation of these elements into a silicon substrate could present a potential alternative strategy for designing and synthesizing rare earth magnetic silicon-based materials.

Enhancing Flame Retardancy and Smoke Suppression in Epoxy Resin Composites with Sulfur-Phosphorous Reactive Flame Retardant.

The presence of massive amounts of toxic volatiles and smoke during combustion is a very serious problem facing epoxy resin (EP) composites. Therefore, flame retardants (FRs) can simultaneously enhance flame retardancy and reduce the release of smoke and fatal gases. Herein, a novel sulfur-phosphorous reactive flame retardant (SPMS) was synthesized for epoxy resin. The high efficiency of smoke suppression and flame retardancy of the EP/SPMS-APP hybrid was investigated using a cone calorimeter, a vertical burning test, and limited oxygen index measurements. Compared with those of pure EP, the composite with 20 wt% SPMS-APP reduced the peak heat release rate (pHRR), the peak smoke production rate (SPR), and total smoke production rate (TSR) by 82%, 94%, and 84%, respectively. The results showed a remarkable suppressed effect of alleviating the fire hazard of EP using a sulfur-phosphorus flame retardant.

Morphological and Molecular Responses of Lateolabrax maculatus Skeletal Muscle Cells to Different Temperatures.

Temperature strongly modulates muscle development and growth in ectothermic teleosts; however, the underlying mechanisms remain largely unknown. In this study, primary cultures of skeletal muscle cells of Lateolabrax maculatus were conducted and reared at different temperatures (21, 25, and 28 °C) in both the proliferation and differentiation stages. CCK-8, EdU, wound scratch and nuclear fusion index assays revealed that the proliferation, myogenic differentiation, and migration processes of skeletal muscle cells were significantly accelerated as the temperature raises. Based on the GO, GSEA, and WGCNA, higher temperature (28 °C) induced genes involved in HSF1 activation, DNA replication, and ECM organization processes at the proliferation stage, as well as HSF1 activation, calcium activity regulation, myogenic differentiation, and myoblast fusion, and sarcomere assembly processes at the differentiation stage. In contrast, lower temperature (21 °C) increased the expression levels of genes associated with DNA damage, DNA repair and apoptosis processes at the proliferation stage, and cytokine signaling and neutrophil degranulation processes at the differentiation stage. Additionally, we screened several hub genes regulating myogenesis processes. Our results could facilitate the understanding of the regulatory mechanism of temperature on fish skeletal muscle growth and further contribute to utilizing rational management strategies and promoting organism growth and development.

An all optical approach for comprehensive in-operando analysis of radiative and nonradiative recombination processes in GaAs double heterostructures.

We demonstrate an all optical approach that can surprisingly offer the possibility of yielding much more information than one would expect, pertinent to the carrier recombination dynamics via both radiative and nonradiative processes when only one dominant deep defect level is present in a semiconductor material. By applying a band-defect state coupling model that explicitly treats the inter-band radiative recombination and Shockley-Read-Hall (SRH) recombination via the deep defect states on an equal footing for any defect center occupation fraction, and analyzing photoluminescence (PL) as a function of excitation density over a wide range of the excitation density (e.g., 5-6 orders in magnitude), in conjunction with Raman measurements of the LO-phonon plasmon (LOPP) coupled mode, nearly all of the key parameters relevant to the recombination processes can be obtained. They include internal quantum efficiency (IQE), minority and majority carrier density, inter-band radiative recombination rate (Wr), minority carrier nonradiative recombination rate (Wnr), defect center occupation fraction (f), defect center density (Nt), and minority and majority carrier capture cross-sections (σt and σtM). While some of this information is thought to be obtainable optically, such as IQE and the Wr/Wnr ratio, most of the other parameters are generally considered to be attainable only through electrical techniques, such as current-voltage (I-V) characteristics and deep level transient spectroscopy (DLTS). Following a procedure developed herein, this approach has been successfully applied to three GaAs double-heterostructures that exhibit two distinctly different nonradiative recombination characteristics. The method greatly enhances the usefulness of the simple PL technique to an unprecedented level, facilitating comprehensive material and device characterization without the need for any device processing.

Rotation angle measurement method based on self-mixing interference of a fiber laser.

A rotation angle measurement method based on self-mixing interference (SMI) of a fiber laser is proposed. The rotation angle can be calculated indirectly by the displacement measured by SMI. In the experiment, a linear cavity fiber laser with simple structure and high flexibility is used as the optical source for measuring the deflection angle. To improve the measurement accuracy, the SMI signal is filtered by the variational mode decomposition (VMD) algorithm. The filtered SMI signal is normalized by Hilbert transform. The even-power algorithm is used to subdivide the interference fringes, so as to improve the measurement resolution. The experimental result shows that the measurement error of angular shift is less than 1% in the range of 10°.

Investigation of SiGeSn/GeSn/SiGeSn single quantum well with enhanced well emission.

In this work, a SiGeSn/GeSn/SiGeSn single quantum well was grown and characterized. The sample has a thicker GeSn well of 22nm compared to a previously reported 9nm well configuration. The thicker well leads to: (i) lowered ground energy level in Γ valley offering more bandgap directness; (ii) increased carrier density in the well; and (iii) improved carrier collection due to increased barrier height. As a result, significantly enhanced emission from the quantum well was observed. The strong photoluminescence (PL) signal allows for the estimation of quantum efficiency (QE), which was unattainable in previous studies. Using pumping-power-dependent PL spectra at 20K, the peak spontaneous QE and external QE were measured as 37.9% and 1.45%, respectively.

A pilot study on using biochars as sustainable amendments to inhibit rice uptake of Hg from a historically polluted soil in a Karst region of China.

We studied the addition of two biochars (rice shell biochar (RSB) and wheat straw biochar (WSB)) to soil at doses of 24-72 t/ha on the dynamics of pH, dissolved organic carbon (DOC), sulfate, Fe(III), and Fe(II), as well as on mercury (Hg) mobility in the pore water of a polluted paddy soil, throughout the rice-growing season. The effect of biochar addition to soil on rice biomass and Hg accumulation was also investigated. The key results showed that the addition of RSB or WSB to soil improved significantly the biomass of aboveground tissues of rice plants, particularly at higher dose treatments, compared with the control. The RSB treatment noticeably decreased Hg concentration in the pore water compared to the control, throughout the rice-growing season, and this decrease was likely due to the decreased Hg mobility by the RSB by promoting the level of sulfate in the pore water, which might be reduced to sulfide to combine with Hg to form Hg sulfides. The extent of Hg concentration reduction in the pore water was less pronounced in the WSB treatments relative to the RSB treatments. Addition of RSB to soil at doses of 24-72 t/ha decreased significantly Hg contents in the stalk, bran, hull and polish rice of rice plants compared to the non-treated rice (control), particularly Hg content in the polished rice was below the Chinese safety level (< 20 ng g-1, GB2762-2012). The WSB treatments showed limited effects on rice tissues Hg. Biochar (RSB) may offer a promising method for managing the risk of Hg in paddy field by inhibiting rice Hg uptake.

Determination of Mean Inner Potential and Inelastic Mean Free Path of ZnTe Using Off-Axis Electron Holography and Dynamical Effects Affecting Phase Determination.

The mean inner potential (MIP) and inelastic mean free path (IMFP) of undoped ZnTe are determined using a combination of off-axis electron holography and convergent beam electron diffraction. The ZnTe MIP is measured to be 13.7±0.6 V, agreeing with previously reported simulations, and the IMFP at 200 keV is determined to be 46±2 nm for a collection angle of 0.75 mrad. Dynamical effects affecting holographic phase imaging as a function of incident beam direction for several common semiconductors are systematically studied and compared using Bloch wave simulations. These simulation results emphasize the need for careful choice of specimen orientation when carrying out quantitative electron holography studies in order to avoid erroneous phase measurements.

Simultaneous Enhancement of Electrical Conductivity and Thermopower of Bi2Te3 by Multifunctionality of Native Defects.

Simultaneous increases in electrical conductivity (up to 200%) and thermopower (up to 70%) are demonstrated by introducing native defects in Bi2 Te3 films, leading to a high power factor of 3.4 × 10(-3) W m(-1) K(-2). The maximum enhancement of the power factor occurs when the native defects act beneficially both as electron donors and energy filters to mobile electrons. They also act as effective phonon scatterers.