Strong Band Research Articles

Chemical Pressure-Driven Band Convergence and Discordant Atoms Intensify Phonon Scattering Leading to High Thermoelectric Performance in SnTe.

SnTe is an intriguing alternative to PbTe for midtemperature thermoelectric applications. Despite steady progress, its performance is lagging, in part because of the large energy difference(ΔEL-Σ) between the light (L-band) and heavy (Σ-band) valence bands and higher lattice thermal conductivity (κL). Previous studies have shown that applying pressure can enhance the Seebeck coefficient (S) and power factor (PF) of SnTe. Inspired by this study, we showcase how the high-pressure effect can be emulated under ambient pressure by substituting Sn with atoms possessing smaller atomic radii. Specifically, Sb- and Ge-doping combined with CdTe- or CdS-alloying induce lattice shrinkage, also referred to as "chemical pressure", raising the energy of the Σ-band. Additionally, these substituted atoms lower the contribution of Sn 5s-Te 5p antibonding states to the L-band, thereby reducing its energy and dispersion. These combined effects decrease ΔEL-Σ from 0.36 to 0.09 eV, leading to the enhanced S and average PFavg. Notably, the PFavg, ranging from 323 to 873 K, increases from 8.1 μW cm-1 K-2 for pristine SnTe to 21.6 μW cm-1 K-2 for Sn0.79Ge0.15Sb0.06Te-5% CdTe. Furthermore, the intensified phonon scattering resulting from discordant nature of Ge and Cd atoms, creating point defects soften phonon modes, and the presence of Ge-rich nanoprecipitates lead to a substantial 62% reduction in κL at 873 K. This strong valence band convergence and enhanced phonon scattering collectively contribute to a high peak ZT of 1.5 (873 K) and high average ZTavg = 0.81 over the temperature range of 323-873 K.

A structural, magnetic and colloidal stability study of uncoated and silica coated iron oxide samples prepared in two different surfactants

The discovery of new magnetic materials of interest in the biomedicine field is a relevant topic in current research. For years, our research group has been investigating the obtaining and study of nanostructured magnetic samples that behave superparamagnetically to enable their transport in living organisms. We present here a study that summarizes the structural characteristics, magnetic behavior and stability of two Fe3O4 samples synthesized by coprecipitation that were dispersed using two different surfactants (oleylamine, OL, and oleic acid, OA), and two others prepared from the previous ones by reaction with tetraethyl orthosilicate (TEOS). The relationships between the surfactant used in the synthesis, the presence of a certain maghemite (γ-Fe2O3) content, the influence of silica shell thickness and magnetic behaviour of all samples were systematically studied by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), transmission electron microscopy (TEM), Mössbauer spectroscopy and H vs. M loops. Rietveld refinements of the XRD profiles confirmed a partial oxidation of the non-silica-coated samples and FTIR spectra of the uncoated samples showed a very strong broad metal-oxygen band and additional sets of bands from the different organic chains of the two surfactants. Individual particles with a mean diameter of 7 and 9 nm were distinguished in TEM images of uncoated magnetic samples. Mössbauer data indicated the presence of non-stoichiometric magnetite in all samples, in agreement with XRD refinements. Magnetic measurements confirmed the superparamagnetic behavior of all the samples. Highest negative zeta potential values are found for the silica covered samples in both acidic and basic medium, being Fe3O4-AO@SiO2 the best suited for the purposes of its dispersibility in future applications. Low polydispersity index (PDI) values confirmed the best stability and dispersibility of all samples investigated in tetrahydrofuran (THF).

Extended correlations between diffuse interstellar bands

The systematic analysis of the correlations between diffuse interstellar bands (DIBs) is extended to weak DIBs through the comprehensive catalogue of the Apache Peak Observatory (APO) of 559 DIBs in 25 lines of sight with diverse interstellar properties. The main results are the following: 1) An extension of the number of DIBs identified to be related to C2, that is, those that need very shielded interstellar regions for their carriers to survive UV photo-dissociation. Based on the correlations with the reference C2 and ζ DIBs, anticorrelations with UV-favoured (σ) DIBs, and the strength ratios in shielded and unshielded sight lines, we propose 12 new C2 candidates and 34 possible “C2-related” DIBs (mostly at λ <5950 Å) in addition to the ~20 known confirmed C2 DIBs. With these additions, the census of C2 DIBs might approach completion. 2) We discovered that the intensities of a large set of poorly studied DIBs are strongly enhanced in one or two of the sight lines of HD 175156 and HD 148579. This tentative class, denoted χ for the time being, extends over the whole wavelength range of visible DIBs. It might include up to 50–100 members, half at λ > 6000 Å, and a number of C2 DIBs. These possible enhancements might reflect specific formation processes of their carriers that are yet to be identified in the interstellar medium of these two sight lines. The possible matches of the wavelength of five very broad DIBs, including three χ DIBs, with the strong bands that were recently measured by action spectroscopy might favour some long carbon chains and rings as carriers of some DIBs. These correlations and findings justify further theoretical and laboratory efforts for improving our understanding of the complex physics, spectroscopy, and chemistry of the various carbon chains and rings, and their possible formation and destruction in the diffuse interstellar medium.

Synthesis and tunable luminescence properties of SrY₂O₄:Dy³⁺ phosphors

In this study, SrY₂O₄:Dy³⁺ phosphors were synthesized using the solid-state reaction method and evaluated after heat treatment at 1300 °C for 5 h. XRD analysis confirmed the orthorhombic structure of SrY₂O₄ with residual Y₂O₃ present. The addition of Dy³⁺ ions caused lattice expansion, impacting grain size and crystallinity. SEM images showed that the phosphor particles had irregular shapes with minimal size variation, although they tended to agglomerate due to high-temperature heat treatment. Optical analysis revealed significant absorption and emission peaks, with a strong excitation band in the 200–306 nm range and prominent sharp peaks in the 306–480 nm range, particularly at a 0.5 mol% doping concentration. Emission spectra indicated the highest intensity at 0.5 mol% Dy³⁺ concentration, with intensity decreasing due to concentration quenching at higher levels. Thermal stability tests showed peak emission intensity at 70 °C, with stability maintained up to 190 °C before notable thermal quenching. Chromaticity coordinates remained within the warm white region at both temperatures. This study provides detailed insights into the effects of Dy³⁺ doping on the structural, optical, and thermal properties of SrY₂O₄ phosphors. Compared to previous studies on rare-earth-doped SrY₂O₄ phosphors, this work is the first to systematically explore the substitution of Y³⁺ ions with Dy³⁺ ions until full replacement. The study not only confirmed that the highest emission intensity occurs at 0.5 mol% Dy³⁺ concentration, but also demonstrated that Dy³⁺-doped SrY₂O₄ phosphors exhibit excellent thermal stability, with emission stability maintained below 150 °C. These findings expand the potential applications of Dy³⁺-doped SrY₂O₄ phosphors, particularly in high-temperature environments and solid-state lighting.

Origin of Intersystem Crossing in Red-Light Absorbing Bodipy Derivatives: Time-Resolved Transient Optical and Electron Paramagnetic Resonance Spectral Studies with Twisted and Planar Compounds.

We studied the intersystem crossing (ISC) property of red-light absorbing heavy atom-free dihydronaphtho[b]-fused Bodipy derivatives (with phenyl group attached at the lower rim via ethylene bridge, taking constrained geometry, i.e., BDP-1 and the half-oxidized product BDP-2) and dispiroflourene[b]-fused Bodipy (BDP-3) that have a twisted π-conjugated framework. BDP-1 and BDP-3 show strong and sharp absorption bands (i.e., ε = 2.0 × 105 M-1 cm-1 at 639 nm, fwhm ∼491 cm-1 for BDP-3). BDP-1 is significantly twisted (φ = 21.6°), while upon mono-oxidation, BDP-2 becomes nearly planar on the oxidized side (φ = 3.5°). Interestingly, BDP-2 showed efficient ISC (triplet state quantum yield, ΦT = 40%) due to S1/T2 state energy matching. Long-lived triplet excited state was observed (τT = 212 μs in solution and 2.4 ms in polymer matrix), and ISC takes 4.0 ns. Differently, twisted BDP-1 gives weak ISC only 5%, ISC takes 7.7 ns, and the triplet state is populated only with addition of ethyl iodide. Time-resolved electron paramagnetic resonance spectra of BDP-1 revealed the coexistence of two triplet states, with drastically different zero-field splitting D parameters of -2047 MHz and -1370 MHz, respectively, along with varying sublevel population ratios. We demonstrate that the ISC is not necessarily enhanced by torsion of the π-conjugation framework; instead, S1/Tn state energy matching is more efficient to induce ISC even in compounds that have planar molecular structures.

Antiproliferative Activity of Green Process Synthesized Epipremnum Aureum Silver Nanoparticles Against Breast Cancer Mcf-7 Cells

Breast cancer (BC) is one of the most severe cancers among women globally. Local recurrence of cancer after surgery is usually seen as a poor predictor of prognosis. Cancer treatment has been significantly transformed by the progress made in nanotechnology, and nanoparticles have emerged as pivotal components in this domain. Metal nanoparticles are produced using plant extract in green synthesis or eco-friendly techniques for the stabilizing and reducing substance. The current research study synthesizes silver nanoparticles (AgNPs) from Epipremnum aureum leaf extract using the green synthesis method and its evaluations using UV-Vis, FTIR, XRD, SEM, and EDX characterization techniques. The EA-AgNPs exhibit a significant absorption peak at wavelength 420 nm, which confirms the AgNP's presence by UV-visible spectrometer. FTIR spectrum reveals the strong band at 1586.020 cm-1 confirming the O-H group presence. The stretching and bending modes of vibration of the NO32- a sharp band represented molecule at 1382.987 cm-1 and a very tiny band at 1272.241, 1077.355 cm-1. The XRD spectrum exclusively showed Ag peaks, with no additional chemical contaminants, signifying the sample's purity, and the average particle size was 12.92 nm. MTT assay result observed high cytotoxic activity of EA-AgNPs against MCF-7 cells with IC50= 0.1106 µg/ml. This research study aims to preliminary investigate the in-vitro antiproliferative activity of green process synthesized Epipremnum Aureum silver nanoparticles (EA-AgNPs) against breast cancer cell line (MCF-7).

Improved thermometry via luminescence lifetime ratio of Er3+ and Tm3+ operated in the biological window

The luminescent intensity ratio of Lanthanide-doped nanocrystals has been widely used for non-contact thermometry but is still facing difficulties in biological applications due to spectrum distortion caused by tissues. Lifetime-based thermometry is the best alternative to other typical thermometry methods. However, its main drawback is the limited sensitivity. This paper introduces an innovative method known as luminescence lifetime ratio, which enhances luminescence thermometry by combining two emission bands with opposite decay behaviors with temperature. As a proof of concept, a core-shell structure separately containing Tm3+ and Er3+ was synthesized and exhibited two strong emission bands centered at 800 nm and 1530 nm, which are located in the NIR-I and NIR-III biological windows. The commonly used LIR thermometer, an Er/Yb co-doped NaYF4 sample, was also synthesized for comparison. By using chicken tissues of varying thicknesses (1 mm and 3 mm), it was revealed that the deep-tissue penetration and accuracy in biological environments of luminescence lifetime ratio are evidently improved than the widely-used technique of luminescence intensity ratio, although the relative sensitivity of is not much better. In summary, the luminescence lifetime ratio technique enables novel and more accurate temperature sensing within the wavelength range that is suitable for biological applications.

Highly efficiency up and down -conversion photoluminescence in Er/Tm/Yb co-doped lutecia-stabilized zirconia single crystals

High-quality transparent cubic lutecia-stabilized zirconia and LSZ:Yb1Er0.05Tm0.5 single crystals were grown by the optical floating zone method for the first time. For comparison, YSZ and YSZ:Yb1Er0.05Tm0.5 single crystals were also grown. No absorption peaks were observed in the 200 ∼1100 nm range in the transmission and absorption spectra of LSZ and YSZ, indicating that both crystals are excellent matrix crystals. The absorption spectra of LSZ:Yb1Er0.05Tm0.5 and YSZ:Yb1Er0.05Tm0.5 crystals exhibit several absorption peaks at 377, 408, 462, 488, 516, 679, 785 nm and a strong broad absorption band in the 836 ∼ 1050 nm range. The up-conversion photoluminescence of the LSZ:Yb1Er0.05Tm0.5 crystal excited by a 980 nm laser exhibited several distinct emission peaks at 300, 372, 476, 531, 548, 642 and 798 nm; similar emission peaks were observed in the up-conversion photoluminescence spectrum of the YSZ:Yb1Er0.05Tm0.5 crystal, except for the absence of the 300 nm peak. The intensity of the emission peaks of the former was higher than that of the corresponding peaks of the latter. Power curves indicated that the 300 nm emission is a four-photon up-conversion process, the 372 nm and 476 nm emissions are three-photon processes, and the 548 nm and 642 nm emissions are two-photon processes. Under excitation at 379 nm, the down-conversion photoluminescence spectra of the LSZ:Yb1Er0.05Tm0.5 and YSZ:Yb1Er0.05Tm0.5 crystals showed emission peaks at 450, 457, 511, 531 and 637 nm, the peak intensities of the former are higher than those of the latter, which is due to the former with higher density and lower phonon energy as compare to the latter. These results indicate that LSZ:Yb1Er0.05Tm0.5 single crystal has advantages over YSZ:Yb1Er0.05Tm0.5 single crystal for luminescence in photonic devices.

Ultrafast photoinduced charge carrier dynamics of L-cysteine and oleylamine stabilized CsPbBr3 perovskite quantum dots coupled with gold nanoparticles.

We have synthesized L-cysteine and oleylamine stabilized CsPbBr3 perovskite quantum dots (PQDs) and coupled them with gold nanoparticles (AuNPs). The PQDs and AuNPs, as well as their hybrid nanostructures (HNS), were characterized using UV-visible (UV-vis) and photoluminescence (PL) spectroscopy. The UV-vis spectra show absorption bands of the HNS at 503 and 520nm, attributed mainly to PQDs and AuNPs, respectively. The PQDs show a strong excitonic PL band peaked at 513nm from PQDs. The HR-TEM results show the formation of hybrid structures between PQDs and AuNPs, which is also supported by the PL quenching of the PQDs by the coupled AuNPs. Ultrafast dynamics of the exciton and charge carriers in the HNS and pristine PQD were studied using femtosecond transient absorption. Multiexponential fitting of the dynamic data revealed the existence of shallow and deep trap states in pristine PQDs and ultrafast electron transfer from PQDs to AuNPs in the HNS. A kinetic model was proposed to account for the key dynamic processes involved and to extract the time for electron transfer from PQDs to AuNPs in the HNS, found to be ∼2ps. Dynamic processes in pristine PQDs are largely unchanged by HNS formation with AuNPs.

Optimizing Desolvation Conditions for Glutathione-Cross-Linked Bovine Serum Albumin Nanoparticles: Implication for Intravenous Drug Delivery.

Protein-based nanocarriers, particularly albumin nanoparticles (NPs), offer numerous advantages when compared to other nanomaterials. These carriers are characterized by biocompatibility, biodegradability, reduced immunogenicity, and decreased cytotoxicity. Moreover, proteins possess an inherent ability to target tumor cells directly or indirectly. This study aims to investigate the impact of various organic solvents on the characteristics of synthesized bovine serum albumin NPs (BSA NPs). BSA NPs were produced using methanol, acetone, ethanol, dimethylsulfoxide (DMSO), and acetonitrile through the desolvation technique to achieve particles of acceptable size. Dynamic light scattering (DLS), blood compatibility assays, polyacrylamide gel electrophoresis (PAGE), and size exclusion chromatography (SEC) were employed to elucidate the properties of the generated NPs. The cytotoxicity of BSA NPs prepared under different conditions was assessed using Michigan Cancer Foundation - Mammary Adenocarcinoma - Breast Cancer 231 cells (MDA-MB-231 cells). The particle size of the synthesized NPs varied based on the organic solvent utilized, with the smallest size of 114.2 nm observed with methanol. Blood compatibility results indicated no abnormal interactions between BSA NPs and blood components. PAGE analysis revealed a strong band near 72 kDa for untreated BSA and BSA treated with all organic solvents. In SEC, the retention time of native albumin was 6.65 min, while the average retention times of the prepared BSA NPs ranged from 5.14 to 5.21 min, showing similarity to the native protein. Except for NPs produced with methanol and acetonitrile, cytotoxicity testing on MDA-MB-231 cells demonstrated no significant harmful effects at various concentrations (0-500 μg/mL). The choice of desolvating agent significantly influences the size of BSA NPs. Various factors, such as solvent characteristics like hydrogen bonds, polarity, dielectric constant, and functional groups, can affect the particle size and structure of BSA NPs. The compatibility of cross-linked BSA NPs with blood components suggests their potential for intravenous drug delivery applications.

Comparative characterizations of plant and mineral dye as potential photosensitizer in Dye-Sensitized Solar Cell

The advent of dye-sensitized solar cells (DSSC) has expansively seen more studies as an alternative to silicon-based and thin-film solar cells due to their simple structure and relatively low production cost. In dye-sensitized solar cells, the dye is one of the major components for high power conversion efficiencies. The extracted dyes were characterized by powder x-ray diffraction, x-ray fluorescence, Scanning electron microscopy, UV-visible spectroscopy, and Gas Chromatography-Mass spectrometry analysis. The structure of the mineral dye contains constituents that enhance better absorption of solar radiation for use in a Dye-Sensitized Solar Cell (DSSC). The calcium and iron content of the mineral dye studied as revealed by the mineralogical analysis done using the powder x-ray diffraction (XRD) and the x-ray fluorescence (XRF) suggest this. These metals serve as bounding complexes to other organic components in the dye, like in the case of Ruthenium complexes dye for efficient absorption of solar radiation, especially in the visible light region. The functional groups present in the dye also confirm what favors good absorption of solar radiation for DSSC application. The Organic chemical compositions present in the mineral dye which were obtained by the Gas Chromatography-Mass spectrometry analysis also confirm the functional groups of carbonyl, Amine, and hydroxyl revealed by FTIR, which were responsible for solar radiation absorption. There are strong absorption narrow bands in the visible region with peaks at around 424 nm (2.903 a.u) and 486 nm (2.973 a.u). Optical band gaps of 1.66 eV and 2.27 eV for the mineral dye and plant dye respectively, were obtained. The properties of the dyes studied give potential substitutes to the relatively expensive ruthenium-based dyes for use in DSSC fabrication.

Lanthanide-Dependent Photochemical and Photophysical Properties of Lanthanide-Anthracene Complexes: Experimental and Theoretical Approaches.

The structural, photophysical, and photochemical properties of Ln(depma)(hmpa)2(NO3)3 (Ln = La, Ce, Nd, Sm, Eu, Tb, Ho, Er, and Yb) complexes 1-Ln were investigated with a multidisciplinary approach involving synthesis, photocycloaddition-based crystal engineering, spectroscopic analytical techniques and quantum chemical ab initio calculations. Depending on the Ln3+ ion the isostructural 1-Ln complexes exhibit quite different behavior upon excitation at 350-400 nm. Some 1-Ln complexes (Ln = La, Ce, Sm, Tb, Yb) emit a broad and strong band near 533 nm arising from paired anthracene moieties, whereas others (Ln = Nd, Eu, Ho, Er) do not. 1-Eu is not emissive at all, whereas 1-Nd, 1-Ho, and 1-Er exhibit a Ln3+ based luminescence. Upon irradiation with 365 nm ultraviolet (UV) light 1-Ln (Ln = La, Ce, Sm, Tb, Yb) dimerize by means of a photochemically induced [4 + 4] cycloaddition of the anthracene moieties, whereas 1-Ln (Ln = Nd, Eu, Ho, Er) remain monomers. We propose three models, based on the matching of the energy levels between the Ln3+ ion and the paired or dimerized anthracene units in the energy-resonance crossing region, as well as on internal conversion-driven and intersystem crossing-driven energy transfer, which explain the Ln3+ ion regulated photophysics and photochemistry of the 1-Ln complexes.

Transmission anomalies in 2D photonic crystals from the checkerboard family: from broken to hidden symmetries and plasmon “spoofing”

In a field representation, the main symmetry of the electromagnetic response of complementary metal film structures is described by the Babinet principle, which is expected to be strictly obeyed by structures in vanishingly thin films of a perfect electric conductor. On the other hand, a softer version of this based on transmittance, the transmittance Babinet principle (TBP), is not so restrictive. The goal of this work is to study how severely this broken symmetry affects the optical response of such structures. We consider two geometrically distinct series of planar complementary structures from the checkerboard family: regular and bowtie. The self-complementary structure of these series is known to be very singular and breaks even the rigorous Babinet principle. Here, we study complete simulated transmittance spectral maps (T-Maps), which accumulate the whole spectral response of an entire series of structures in a single plot. The ab initio simulated T-Maps of these 2D photonic crystals were simulated for linearly polarized waves propagating perpendicular to these planar structures, made in a vanishingly thin film of a perfect electric conductor. While we confirm the expected long wavelength validity of the TBP, we show that in the frequency range where diffraction effects dominate, the standard derivation of the TBP no longer applies, and with the help of our T-Maps, we demonstrate a total collapse of the TBP in the structures considered. We show that this broken symmetry practically eliminates all but one transmission band on the hole side of the T-Maps and that the remaining strong band is a “spoof” plasmon, free of multiple frequency replicas, an important feature for optical filter applications. In addition, by symmetry arguments and simulations, we discovered that the T-Maps for bowtie and doubled-period regular structures are identical. We discuss how this hidden symmetry can benefit various applications by providing a convenient scaling, whereby simplified structures can deliver a tailored response.

Fe3O4/Au@SiO2 nanocomposites with recyclable and wide spectral photo-thermal conversion for a direct absorption solar collector

The Fe3O4-based photothermal materials have been widely applied for the recycling of heavy metal nanoparticles to avoid secondary pollution in the utilization of solar energy owing to excellent magnetic properties. However, the narrow absorption band of Fe3O4 or metal nanoparticles limits their capacity for solar energy harvesting. In this paper, a recyclable and wide spectral photo-thermal conversion system (Fe3O4/Au@SiO2) based on Fe3O4 nanospheres and SiO2-modified Au nanorods (NRs) is prepared. Owing to the strong coupling effect between Fe3O4 and different Au NRs, the wide and strong absorption band from 400 nm to 1100 nm is obtained. Under the influence of magnetic field, the temperature change of nanofluids (NFs) at different positions can be controlled. When the concentration is 0.0467 vol%, the solar energy absorption fraction reaches 96.50 %. Besides, the photothermal performance of Fe3O4/Au@SiO2 NFs at different flow rates is investigated and the results show that temperature rise decreases as increasing flow rate. Finally, a water evaporator device based Fe3O4/Au@SiO2 NFs is developed. The maximum water evaporation rate of 2.6 kg m−2 h−1 can be reached and the movement of evaporator on water can be operated using magnetic field, showing great photothermal conversion performance and recovery potential in practical applications.

Shear-Wave Velocity Data Assists Modeling for Offshore Windfarm Development

_ This article, written by JPT Technology Editor Chris Carpenter, contains highlights of paper OTC 35354, “Pseudo-3D Underwater Multichannel Analysis of Surface Waves for Offshore Windfarm Development,” by Stephan Unterseh and Luis McArthur, TotalEnergies, and Edouard Mouton, SismOcean. The paper has not been peer reviewed. Copyright 2024 Offshore Technology Conference. _ In the course of a research and development (R&D) project dedicated to quantitative ground modeling, underwater multichannel analysis surface-wave (UMASW) data were acquired within an offshore windfarm area currently in development in the North Sea. The goal of the project described in the complete paper was to test the added value of the shear wave velocity (Vs) interpreted from the UMASW, particularly as a propagation tool of geotechnical information. While UMASW, together with seismic refraction, is regularly used to characterize the ground for burial or trenching purposes, it appears also to bring valuable design parameters for offshore wind turbine foundations. Introduction To investigate the value of Vs in the performance of quantitative ground modeling studies, an internal R&D initiative was launched aimed at acquiring Vs data and the associated uncertainties of foundation depth of an offshore windfarm currently in development. These data will be tested at a later stage for the propagation of geotechnical parameters used in foundation design. The acquisition consisted of obtaining Vs data through UMASW methodologies around two distinct geotechnical boreholes and along a corridor tying the two areas. The UMASW commonly is used in combination with seismic refraction to perform burial assessment analysis of cable or pipeline or to characterize ground conditions before performance of horizontal deviated drilling. Thus, the data acquisition did not require extensive hardware development. A unique pseudo-3D processing technique nevertheless was implemented to allow for 3D data visualization and ground characterization. Site Conditions The selected site lies in the North Sea in water depths ranging from 20 to 30 m. The area was first investigated with standard geophysical techniques. Preliminary geotechnical investigation included 6-m-deep vibrocores and 60-m-deep drilled boreholes, with alternating cone penetration tests and push sampling and coring. P-S logging also was performed at key geotechnical locations to gather 1D primary wave velocities (Vp) and Vs. The seabed generally consists of a thin cover of Holocene dense sand, occasionally with boulders, overlying quaternary subglacial formation deposits, including moraine, gravelly sand, and clays of variable thicknesses. The bedrock is generally Jurassic and includes dense sand; hard clay; weak claystone; and, locally, strong limestone bands. The test locations were selected within the coverage of the geophysical data set in areas where variable lithologies occur and where the seabed was found free of boulders and outcrops because these are detrimental to UMASW acquisition. The lithology of the two boreholes performed within the test area is indicated in Table 1 of the complete paper.

The Global Distribution of Water and Hydroxyl on the Moon as Seen by the Moon Mineralogy Mapper (M3)

The Moon Mineralogy Mapper (M3) on the Chandrayaan-1 spacecraft provided nearly global 0.5–3 μm imaging-spectroscopy data at 140 m pixel–1 in 85 spectral bands. Targeted locations were imaged at 70 m pixel–1 and higher spectral resolution. These data enable a detailed look at the mineralogy, hydroxyl, and water signatures exposed on the lunar surface. We find evidence for multiple processes, including probable solar wind implantation, excavation of hydroxyl-poor and water-poor material in cratering events, excavation of hydroxyl and water-rich materials from depth and global trends with rock type and latitude. Some water-rich areas display sharp boundaries with water-poor rocks but have a diffuse halo of hydroxyl surrounding the water-rich rocks indicating a weathering process of destruction of water, probably due to a regolith gardening process. Mapping for specific mineralogy shows evidence for absorptions near 2.2 μm, probably associated with smectites, and near 1.9 μm due to water. Lunar swirls are confirmed to be OH-poor, but we also find evidence that swirls are water-poor based on a weak 1.9 μm water band. Some swirls show enhanced pyroxene absorption. “Diurnal” signatures are found with stable minerals. Pyroxene is shown to exhibit strong band depth changes with the diurnal cycle, which directly tracks the solar incidence angle and is consistent with changing composition and/or grain size with depth. Mapping of M3 data for the presence of iron oxides (e.g., hematite and goethite) is found to be a false signature in the M3 data due to scattered light in the instrument.

Oxidation of Weakly Interacting Diradicals: An Approach for Strong and Tunable Near-Infrared-Absorbing Dyes Based on Small Chromophores.

Near-infrared (NIR)-absorbing dyes are valuable for various applications, such as bioimaging and electronic devices. This work introduces a novel approach for designing NIR dyes, oxidation of weakly coupled diradicals. Our approach features a weak exchange interaction in diradicals, which potentially leads to bonding/antibonding molecular orbitals with a small energy gap. We found that removing one of two singly occupied molecular orbital electrons of the diradicals results in an exceptionally narrow frontier orbital energy gap. We examined a series of Blatter radical dimers, and the most weakly coupled diradical prepared in this work (ΔEST ∼ 0.12 eV) with a molecular weight of 590 Da exhibited a strong NIR absorption band reaching 2200 nm upon one-electron oxidation. The optical band gaps of the radical cations strongly correlate to the exchange interaction in the precursor neutral species, offering prediction and fine-tuning of the optical band gap in the NIR region.

Superconductivity under pressure in a chromium-based kagome metal.

Superconductivity in a highly correlated kagome system has been theoretically proposed for years (refs. 1-5), yet the experimental realization is hard to achieve6,7. The recently discovered vanadium-based kagome materials8, which exhibit both superconductivity9-11 and charge-density-wave orders12-14, are nonmagnetic8,9 and weakly correlated15,16. Thus these materials are unlikely to host the exotic superconductivity theoretically proposed. Here we report the discovery of a chromium-based kagome metal, CsCr3Sb5, which is contrastingly featured with strong electron correlations, frustrated magnetism and characteristic flat bands close to the Fermi level. Under ambient pressure, this kagome metal undergoes a concurrent structural and magnetic phase transition at 55 K, with a stripe-like 4a0 structural modulation. At high pressure, the phase transition evolves into two transitions, possibly associated with charge-density-wave and antiferromagnetic spin-density-wave orderings. These density-wave-like orders are gradually suppressed with pressure and, remarkably, a superconducting dome emerges at 3.65-8.0 GPa. The maximum of the superconducting transition temperature, Tcmax = 6.4 K, appears when the density-wave-like orders are completely suppressed at 4.2 GPa, and the normal state exhibits a non-Fermi-liquid behaviour, reminiscent of unconventional superconductivity and quantum criticality in iron-based superconductors17,18. Our work offers an unprecedented platform for investigating superconductivity in correlated kagome systems.

4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol as potent antimicrobial agent: Synthesis, X-ray, antimicrobial activity and computational studies

In this work, 1,2,4-triazole derivative derived from Isoniazid namely, 4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol (APTT) was synthesized and fully characterized by FT-IR, 1H NMR, 13C NMR, HRMS-ESI, and single crystal X-ray diffraction. The optimized structures of monomer, dimer and tetramer of APTT with the hybrid B3LYP/6-311++G** method explain the inter and intra-molecular interactions observed experimentally by X-ray diffraction. The presence of tetramer justify the strong IR bands observed in the 2400 and 1800 cm-1 region. The IR spectrum was completely assigned and the scaled force constants reported by using the scaled quantum mechanical force field (SQMFF) approach and the Molvib program. Good correlations between experimental and predicted NMR and UV-Vis spectra are obtained. Both NBO and AIM calculations reveal the inter and intra-molecular interactions and the low stability of APTT in solution while the gap values suggest its low reactivity in the same medium. The different studies reveal the important role of intra and inter-molecular interactions in the stability and reactivity of APTT in the two media. Also, antimicrobial activity of APTT was evaluated against common bacteria and fungi as S. aureus, S. pyrogenes, E. faecalis, V. parahaemolyticus, P. aeruginosa, S. enteritidis, S. cerevisiae, C. albicans, C. tropicalis, C. glabrata, and C. parasilosis. The antimicrobial activity results showed that APTT exhibited both bactericidal and fungicidal activity against all the microbial strains tested. These two effects underline the versatility of the title compound in combating a broad spectrum of microbial infections.

Chiroptically Active Host-Guest Composites Using a Terpene-Based Micellar Capsule.

For the design of a new chiroptically active host-guest system, a bent amphiphilic compound was synthesized using cyclic monoterpenes as key biorelated chiral frameworks. In water, the bent amphiphiles form a terpene-based micellar capsule with a core diameter of ∼2 nm in a spontaneous and quantitative fashion. The resultant chiral capsule shows wide-ranging uptake abilities toward achiral fluorescent dyes in water. Notably, relatively strong CD bands are generated from the resultant host-guest composites, e.g., possessing AIE-active tetraphenylethene and sterically demanding BODIPY dyes, through efficient host-to-guest chirality transfer. The composites also display CPL, with moderate to high emission asymmetry factors (|glum| = up to 3.3 × 10-3).