Co and CoPc Molecular Kondo Box on Gold Surface.

We demonstrate a class of Co and CoPc molecular Kondo boxes on the Au(111) surface through scanning tunneling microscopy experiments and first-principles calculations. The π-electron states of the CoPc molecule hybridize with the conduction electron states of the Au(111) substrate, imparting itinerantlike electron characteristics. Because of the high symmetry matching between the d_{π} orbitals of Co adatoms and the π orbitals of CoPc, the large orbital overlap predominates the formation of a Kondo singlet within the molecular complexes that prevail over the competition from the metal substrate, enabling them effectively as the molecular Kondo boxes.

The magneto-structural correlations of ferric and ferrous neutral complexes with the pyruvic acid thiosemicarbazone ligand.

Neutral iron(III) and iron(II) complexes based on the pyruvic acid thiosemicarbazone (Hthpy) ligand [Fe(Hthpy)(thpy)] (1) and [Fe(Hthpy)] (2) were synthesized, and deeper insights into magneto-structural correlation were gained by FT-IR spectroscopy, single crystal X-ray crystallography, dc magnetic characterization, Fe Mössbauer spectroscopy, and DFT calculations. The X-ray structures of complex 1 were established for the HS ( = 5/2) state at 295 K and the LS ( = 1/2) state at 150 K. The crystal packing of 1 at these temperatures corresponds to the triclinic 1̄ symmetry and contains pairs of [Fe(Hthpy)(thpy)] complexes interconnected by a shortened S⋯S contact.

Carrier Concentration Optimization Facilitates High Thermoelectric Performance in Solution-Grown Y and Pb Codoped SnSe Nanorods.

Here, Pb/Y codoped SnSe nanorods were fabricated via a bottom-up, cost-effective hydrothermal method. The formation of nanorod structures generating high-density grain boundaries significantly enhances phonon scattering, serving as the primary mechanism for lattice thermal conductivity reduction. Furthermore, Y-element enrichment regions, nanoprecipitates, and dense dislocation networks provide additional phonon scattering that further suppresses phonon transport.

Harnessing Energy Enrichment Strategy for Designing Innovative Sandwich-Structured Upconversion Nanoprobes.

Despite the various advantages of upconversion nanoparticles (UCNPs), the paradoxes of high luminescence resonance energy transfer (LRET) efficiency and low quantum yield remain a bottleneck for broader sensing applications. Herein, novel sandwich-structured UCNPs (SWUCNPs, NaYbF:(30%Gd)@NaYbF:Er(2%)@NaYF) with a core-middle shell-outer shell structure were synthesized. The SWUCNPs maintained a high LRET efficiency by confining the luminescent center of Er in the middle shell.

Recent progress in Fe- and Ru-based full-Heusler bulk thermoelectrics.

Full-Heusler compounds represent a rich and diverse class of functional materials, covering a large compositional phase space. Representatives with 24 valence electrons are commonly semimetals or narrow-gap semiconductors as per the Slater-Pauling rule and are thus considered as thermoelectric materials, especially for room-temperature applications. Research on the archetypal thermoelectric full-Heusler compound FeVAl began over two decades ago, and since then, significant progress has been made in enhancing its thermoelectric performance.

Mapping Delocalization of Impurity Bands across Archetypal Mott-Anderson Transition.

Tailoring charge transport in solids on demand is the overarching goal of condensed-matter research as it is crucial for electronic applications. Yet, often the proper tuning knob is missing and extrinsic factors such as impurities and disorder impede coherent conduction. Here, we control the very buildup of an electronic band from impurity states within the pseudogap of ternary Fe_{2-x}V_{1+x}Al Heusler compounds via reducing the Fe content.

Roadmap for Photonics with 2D Materials.

Triggered by advances in atomic-layer exfoliation and growth techniques, along with the identification of a wide range of extraordinary physical properties in self-standing films consisting of one or a few atomic layers, two-dimensional (2D) materials such as graphene, transition metal dichalcogenides (TMDs), and other van der Waals (vdW) crystals now constitute a broad research field expanding in multiple directions through the combination of layer stacking and twisting, nanofabrication, surface-science methods, and integration into nanostructured environments. Photonics encompasses a multidisciplinary subset of those directions, where 2D materials contribute remarkable nonlinearities, long-lived and ultraconfined polaritons, strong excitons, topological and chiral effects, susceptibility to external stimuli, accessibility, robustness, and a completely new range of photonic materials based on layer stacking, gating, and the formation of moiré patterns. These properties are being leveraged to develop applications in electro-optical modulation, light emission and detection, imaging and metasurfaces, integrated optics, sensing, and quantum physics across a broad spectral range extending from the far-infrared to the ultraviolet, as well as enabling hybridization with spin and momentum textures of electronic band structures and magnetic degrees of freedom.

Unexpected compound reformation in the dense selenium-hydrogen system.

The HSe molecule and the van der Waals compound (HSe)H are both unstable upon room temperature compression, dissociating into their constituent elements above 22 GPa. Through a series of high pressure-high temperature diamond anvil cell experiments, we report the unexpected formation of a novel compound, SeH(H) at pressures above 94 GPa. X-ray diffraction reveals the metallic sublattice to adopt a tetragonal (4/ ) structure with density functional theory calculations finding a small distortion due to the orientation of H molecules.

Sulfur-Engineered Second-Shell in Fe-N Catalysts: Dual Active Sites Harmonized Activity and Stability in Real Water Environment.

Single-atom catalysts (SACs) exhibit outstanding catalytic activity, yet their application in real complex environments is constrained by the single active sites and instabilities that are susceptible to inactivation. Extensive efforts have been made to regulate the metal coordination environment, but the catalytic role of nonmetal dopants, especially beyond the first shell, remains underexplored. Herein, S-engineered second-shell Fe single-atom catalysts (FeNSC) are reported, in which S sites not only function as additional nonmetallic active sites separated from Fe but also reinforce the stability of the catalysts.

Bidirectional Hydrogen Spillover Enables High Activity Catalysts for Rechargeable Hydrogen Batteries.

Rechargeable hydrogen batteries exhibit superior electrochemical activity for hydrogen evolution and oxidation reactions (HER/HOR) in acidic media compared to alkaline counterparts, making them promising for large-scale energy storage. However, the development of efficient electrocatalysts for both HER and HOR in acidic media remains challenging, as conventional platinum-based catalysts face intrinsic limitations in simultaneously achieving high activity and long-term stability under harsh operating conditions. Herein, we introduce a bidirectional hydrogen spillover strategy to enable synergistic bifunctional HER/HOR catalysts for hydrogen batteries.

Molecular Suturing Enabled Strong and Ultrahigh-Responsivity Janus 2D Semiconductor Fibers for Self-Powered Wearable Optoelectronics.

Constructing semiconductor heterostructure fiber (SHF) is a crucial strategy to advance next-generation textile-based wearable, self-powered, and long-termly comfortable optoelectronic platforms. However, in current SHF, carrier extraction/transport and stress transfer across the heterointerface usually encounter huge hindrances due to the uncontrolled structural defects (e.g.

Substrate-Controlled Response Coefficients in Thin Films.

To obtain materials with desired properties, material compositions are primarily altered, whereas thin films offer additional unique avenues. By combining state-of-the-art first-principles calculations and experimental investigations of thin films of strontium titanate as an exemplary representative of a broad class of perovskite oxides and the extensive family of ferroelectrics, a novel approach is presented to achieving superior material responses to external stimuli. The findings reveal that substrate-imposed deformations, or strains, significantly alter the frequencies and magnitudes of atomic vibrations in thin films.

Solar-Driven Atmospheric Water Production Through Hierarchically Ordered Porous Carbon for Self-Sustaining Green Hydrogen Production.

Green hydrogen production by proton exchange membrane water electrolysis (PEMWE) powered by clean energy is a promising and environmentally friendly technology. However, it relies on a high-purity water source, which is limited in regions facing water scarcity. Here, a coupled self-sustaining solar-enabled system is reported that couples atmospheric water harvesting with PEM water electrolysis (AWH-PEMWE), offering a novel pathway for clean water generation and green hydrogen production.

Sweat-sensitive adaptive warm clothing.

Thermal regulation in warm clothing is essential for enhancing human comfort in cold environments. However, traditional warm clothing lacks the ability to adapt to dynamic changes in the human body's microenvironment. Here, we present an adaptive warm cloth, featuring a filling made of a natural bacterial cellulose membrane that responds to human sweating.

Benchmarking CHGNet Universal Machine Learning Interatomic Potential against DFT and EXAFS: The Case of Layered WS and MoS.

Universal machine learning interatomic potentials (uMLIPs) deliver near ab initio accuracy in energy and force calculations at a low computational cost, making them invaluable for materials modeling. Although uMLIPs are pretrained on vast ab initio data sets, rigorous validation remains essential for their ongoing adoption. In this study, we use the CHGNet uMLIP to model thermal disorder in isostructural layered 2H-WS and 2H-MoS, benchmarking it against ab initio data and extended X-ray absorption fine structure (EXAFS) spectra, which capture thermal variations in bond lengths and angles.

A systematic approach for quantitative orientation and phase fraction analysis of thin films through grazing-incidence X-ray diffraction.

Grazing-incidence X-ray diffraction (GIXD) is widely used for the structural characterization of thin films, particularly for analyzing phase composition and the orientation distribution of crystallites. While various tools exist for qualitative evaluation, a widely applicable systematic procedure to obtain quantitative information has not yet been developed. This work presents a first step in that direction, allowing accurate quantitative information to be obtained through the evaluation of radial line profiles from GIXD data.

Balanced Iodophilicity and Solvophilicity Unlocks Fast Iodine Conversion Chemistry.

The shuttling of polyiodides and sluggish redox kinetics greatly hinder the implementation of an aqueous Zn-I battery. Despite numerous catalysts have been implemented to improve the iodine cathode stability, an important aspect, the balance between polyiodide adsorption and interfacial mass transport kinetics at the cathode surface, has been overlooked. It is known that insufficient intermediate trapping ability will cause low iodine utilization and fast capacity decay.

Energy filtering-induced ultrahigh thermoelectric power factors in NiGe.

Traditional thermoelectric materials rely on low thermal conductivity to enhance their efficiency but suffer from inherently limited power factors. Innovative pathways to optimize electronic transport are thus crucial. Here, we achieve ultrahigh power factors in NiGe-based systems through an unconventional thermoelectric materials design principle.

Topotactical Hydrogen Induced Single-Band d-Wave Superconductivity in La_{2}NiO_{4}.

La_{2}NiO_{4} is an antiferromagnetic insulator with a structural resemblance to its cuprate counterpart, La_{2}CuO_{4}. However, La_{2}CuO_{4} has a Cu^{2+} or 3d^{9} electronic configuration that needs to be hole or electron doped for superconductivity, whereas La_{2}NiO_{4} is 3d^{8} with divalent Ni^{2+}. Making a cuprate analog through conventional electron doping is impractical due to the rarity of tetravalent substituents for trivalent La.

Influence of pore-confined water on the thermal expansion of a zinc-based metal-organic framework.

Understanding the reversible intercalation of guest molecules into metal-organic frameworks is crucial for advancing their design for practical applications. In this work, we explore the impact of HO as a guest molecule on the thermal expansion of the zinc-based metal-organic framework GUT-2. Dehydration is achieved by thermal treatment of hydrated GUT-2.

Molecular arrangements in the first monolayer of Cu-phthalocyanine on InO(111).

Well-ordered organic molecular layers on oxide surfaces are key for organic electronics. Using a combination of scanning tunneling microscopy (STM) and non-contact atomic force microscopy (nc-AFM) we probe the structures of copper phthalocyanine (CuPc) on InO, a model for a prototypical transparent conductive oxide (TCO). These scanning-probe images allow the direct determination of the adsorption site and distortions of the molecules, which are corroborated by DFT calculations.

Colorimetric ALP detection with a ligand-exchanged Au cluster.

An atomically precise Au nanocluster (dppm/dppp) synthesized ligand exchange exhibits oxidase-like activity. Alkaline phosphatase (ALP) quenches O˙, enabling sensitive and specific colorimetric detection and demonstrating diagnostic potential.

In-Situ Electrochemical Reconstruction of Copper Single-Sites to Dual-Sites for Ambient Urea Synthesis.

Understanding and uncovering really catalytic active-sites during electrocatalysis is vital for carbon-nitrogen coupling reaction to synthesize urea. Here, we report a Copper (Cu) single-atom catalyst (Cu-N SAs) with a Cu-N coordination structure for the electrochemical coreduction of CO and NO into urea. The in situ X-ray absorption spectroscopy (XAS) reveals that the Cu-N configured single-sites undergo electrochemically structural reconstruction to form N-Cu-Cu-N dual-sites in Cu-N SAs, exhibiting efficient urea synthesis performance.

Influence of Material Optical Properties in Direct ToF LiDAR Optical Tactile Sensing: Comprehensive Evaluation.

Optical tactile sensing is gaining traction as a foundational technology in collaborative and human-interactive robotics, where reliable touch and pressure feedback are critical. Traditional systems based on total internal reflection (TIR) and frustrated TIR (FTIR) often require complex infrared setups and lack adaptability to curved or flexible surfaces. To overcome these limitations, we developed OptoSkin-a novel tactile platform leveraging direct time-of-flight (ToF) LiDAR principles for robust contact and pressure detection.

A Comparative Study on Synthesizing SiC via Carbonization of Si (001) and Si (111) Substrates by Chemical Vapor Deposition.

This work presents a comparative analysis of the results of silicon carbide synthesis through the carbonization of Si (001) and Si (111) substrates in the temperature range 1130-1140 °C. The synthesis involved chemical vapor deposition utilizing thermally stimulated methane reduction in a hydrogen gas stream. The experiments employed an Oxford Nanofab Plasmalab System 100 apparatus on substrates from which the native oxide was removed according to established protocols.