Search Results (208)

Photoactivatable nitric oxide donors (photoNORMs) are promising agents for controlled NO release and real-time optical tracking in biomedical theranostics. Here, we report a comprehensive density functional theory (DFT) and time-dependent DFT (TDDFT) study on a series of hybrid ruthenium–gold nanocluster systems of the general formula [(L)Ru(NO)(SH)@Au₂₀], where L = salen, bpb, porphyrin, or phthalocyanine. Structural and bonding analyses reveal that the Ru–NO bond maintains a formal {RuNO}⁶ configuration with pronounced Ru → π*(NO) backbonding, leading to partial reduction of the NO ligand and an elongated N–O bond. Natural Bond Orbital (NBO), Natural Energy Decomposition Analysis (NEDA), and Extended Transition State–Natural Orbitals for Chemical Valence (ETS–NOCV) analyses confirm that Ru–NO bonding is dominated by charge-transfer and polarization components, while Ru–S and Au–S linkages exhibit a delocalized, donor–acceptor character coupling the molecular chromophore with the metallic cluster. TDDFT results reproduce visible–near-infrared (NIR) absorption features arising from mixed metal-to-ligand and cluster-mediated charge-transfer transitions. The calculated zero–zero transition and reorganization energies predict NIR-II emission (1.8–3.8 μm), a region of high biomedical transparency, making these systems ideal candidates for luminescence-based NO sensing and therapy. This study establishes fundamental design principles for next-generation Ru-based photoNORMs integrated with plasmonic gold nanoclusters, highlighting their potential as multifunctional, optically trackable theranostic platforms. Full article

In this research article, a silicon carbide (SiC) nanocluster has been designed and characterized as an anode electrode for lithium (Li), sodium (Na), potassium (K), beryllium (Be), magnesium (Mg), boron (B), aluminum (Al) and gallium (Ga)-ion batteries through the formation of SiLiC, SiNaC, SiKC, SiBeC, SiMgC, SiBC, SiAlC and SiGaC nanoclusters. A vast study on energy-saving by SiLiC, SiNaC, SiKC, SiBeC, SiMgC, SiBC, SiAlC and SiGaC complexes was probed using computational approaches accompanying density state analysis of charge density differences (CDDs), total density of states (TDOS) and molecular electrostatic potential (ESP) for hybrid clusters of SiLiC, SiNaC, SiKC, SiBeC, SiMgC, SiBC, SiAlC and SiGaC. The functionalization of Li, Na, K, Be, Mg, B, Al and Ga metal/metalloid elements can raise the negative charge distribution of carbon elements as electron acceptors in SiLiC, SiNaC, SiKC, SiBeC, SiMgC, SiBC, SiAlC and SiGaC nanoclusters. Higher Si/C content can increase battery capacity through SiLiC, SiNaC, SiKC, SiBeC, SiMgC, SiBC, SiAlC and SiGaC nanoclusters for energy storage processes and to improve the rate performance by enhancing electrical conductivity. Full article

Gold (Au) and silver (Ag) nanoparticles (NPs) are used for drug transport and plant protection due to their insoluble nature and unique properties. To produce health-friendly NPs, toxic solvents should be replaced with plant-based synthesis. Plants, such as alfalfa (Medicago sativa L.), release biomolecules that reduce metal ions and form nanoclusters without free radicals, showing anti-inflammatory and antioxidant properties. In this study, callus cultures of two M. sativa genotypes, ‘Kometa’ and ‘La Bella Campagnola’, were exposed to two precursors (AgNO₃ and HAuCl₄) for 24 and 48 h to assess the feasibility of biological NP synthesis. Spectrophotometry showed significant (p ≤ 0.05) changes in light absorbance compared with the control. Dynamic light scattering and zeta potential measurements indicated a change in the composition of the liquid compared with the control. To improve image quality and obtain more accurate data, transmission electron microscopy (TEM) analysis was repeated, confirming the presence of quasi-spherical nanoparticles with diameters in the range of 5–25 nm for both AuNPs and AgNPs in the callus culture extracts of both genotypes. Nanoparticle Tracking Analysis demonstrated that the AgNPs and AuNPs from both genotypes displayed polydisperse size distributions, with a mean particle size ranging from 220 to 243 nm. Elemental analysis provided clear evidence that Ag and Au were present only in treated samples, confirming effective NP biosynthesis and excluding contamination. X-ray diffraction (XRD) analysis was performed to characterise the crystalline structure; however, due to the very small particle size (5–25 nm), no clear diffraction patterns could be obtained, as nanocrystals below ~20–30 nm typically produce signals below the detection limit of standard XRD instrumentation. The novelty of this research is the cost-effective, rapid biosynthesis of quasi-spherical AuNPs and AgNPs with diverse sizes and enhanced properties, making them more eco-friendly, less toxic, and suitable for antibacterial and anticancer studies. Full article

Gold (Au) is one of the noble metals most used as a catalyst in the growth of one-dimensional nanostructures. Usually, an ultra-thin Au film is coated followed by thermal annealing to obtain Au nanoclusters. Although annealing temperature, duration and film thickness parameters have been heavily studied, there are no studies on the sputter working gas pressure, which also greatly affects the film microstructure. In this study, low (5 mTorr) and high (15 mTorr) working gas pressures were examined in addition to Au film thicknesses of 2 nm, 5 nm and 8 nm. Additionally, copper indium gallium selenide (CIGS) films were deposited on Au films with different thicknesses and argon (Ar) gas pressures. It was confirmed from SEM and AFM images that the Au films undergo drastic morphology change from smooth to extremely porous film surfaces with increasing thickness regardless of gas pressure. However, the porosity of films is increased at higher growth pressure for each thickness. Specifically, the most porous film was obtained at a 5 nm thickness with 15 mTorr, and it was filled with nanomounds. Not surprisingly, the only apparent columnar-type formation was observed for CIGS deposition, which was carried out on the most porous film. It can be interpreted that Au nanomounds behave like catalysts on which the CIGS nanocolumns grow. Full article

This study presents a novel ratiometric fluorescent sensor based on Förster resonance energy transfer (FRET) between glutathione (GSH)-coated CdTe quantum dots (CdTe/GSH QDs) and bovine serum albumin (BSA)-coated Au nanoclusters (AuNCs/BSA) for dopamine (DA) detection. The nanoparticles were characterized using transmission electron microscopy (TEM), zeta potential measurements, Fourier transform infrared (FTIR) spectroscopy, UV-Vis absorption and fluorescence spectroscopy. Key FRET parameters, including energy transfer efficiency (E), donor–acceptor distance (r), Förster distance (R₀), and the overlap integral (J), were determined. The interactions between the CdTe/GSH-AuNCs/BSA conjugate and DA were investigated, revealing a dual mechanism of QDs fluorescence quenching that involves both energy and electron transfer. The average lifetime values and spectral profiles of CdTe/GSH QDs, both in the absence and presence of DA, suggest a dynamic fluorescence quenching process. The variation in the ratiometric signal with increasing DA concentration demonstrated a linear response within the range of 0–250 µM, with a correlation coefficient of 0.9963 and a detection limit of 6.9 nM. This proposed nanosensor exhibited selectivity against potential interfering substances, including urea, glucose, BSA, GSH, citric acid, and metal ions such as Na⁺ and Ca²⁺. The conjugate also demonstrates excellent cytocompatibility and enhances cell proliferation in HeLa epithelial cells, making it suitable for biological applications. It was successfully employed for DA detection in urine samples, achieving recoveries ranging from 99.1% to 104.2%. The sensor is highly sensitive, selective, rapid, and cost-effective, representing a promising alternative for DA detection across various sample types. Full article

Electrochemical CO₂ reduction reaction (CO₂RR) is a key technology for achieving carbon neutrality and efficient utilization of renewable energy, capable of converting CO₂ into high-value-added carbon-based fuels and chemicals. Copper (Cu)-based catalysts have attracted significant attention due to their unique performance in generating multi-carbon (C₂₊) products such as ethylene and ethanol; however, there are still many controversies regarding their complex reaction mechanisms, active sites, and the dynamic evolution of intermediates. In situ Raman spectroscopy, with its high surface sensitivity, applicability in aqueous environments, and precise detection of molecular vibration modes, has become a powerful tool for studying the structural evolution of Cu catalysts and key reaction intermediates during CO₂RR. This article reviews the principles of electrochemical in situ Raman spectroscopy and its latest developments in the study of CO₂RR on Cu-based catalysts, focusing on its applications in monitoring the dynamic structural changes of the catalyst surface (such as Cu⁺, Cu⁰, and Cu²⁺ oxide species) and identifying key reaction intermediates (such as *CO, *OCCO(*O=C-C=O), *COOH, etc.). Numerous studies have shown that Cu-based oxide precursors undergo rapid reduction and surface reconstruction under CO₂RR conditions, resulting in metallic Cu nanoclusters with unique crystal facets and particle size distributions. These oxide-derived active sites are considered crucial for achieving high selectivity toward C₂₊ products. Time-resolved Raman spectroscopy and surface-enhanced Raman scattering (SERS) techniques have further revealed the dynamic characteristics of local pH changes at the electrode/electrolyte interface and the adsorption behavior of intermediates, providing molecular-level insights into the mechanisms of selectivity control in CO₂RR. However, technical challenges such as weak signal intensity, laser-induced damage, and background fluorescence interference, and opportunities such as coupling high-precision confocal Raman technology with in situ X-ray absorption spectroscopy or synchrotron radiation Fourier transform infrared spectroscopy in researching the mechanisms of CO₂RR are also put forward. Full article

Metallic nanoclusters (NCs), composed of a few to a hundred atoms, occupy a unique space between molecules and nanoparticles, exhibiting discrete electronic states, strong photoluminescence, and size-dependent catalytic activity. Their ultrasmall cores (<3 nm) and ligand-controlled surfaces confer tunable optical, electronic, and catalytic properties, making them attractive for diverse applications. In recent years, significant progress has been made toward developing faster, more reproducible, and scalable synthesis routes beyond classical wet-chemical reduction. Emerging strategies such as microwave-, photochemical-, sonochemical-, and catalytically assisted syntheses, together with smart, automation-driven platforms, have improved efficiency, structural control, and environmental compatibility. These advances have accelerated the deployment of NCs in imaging, sensing, and catalysis. Near-infrared emitting NCs enable deep-tissue, high-contrast fluorescence imaging, while theranostic platforms combine diagnostic precision with photothermal or photodynamic therapy, gene delivery, and anti-inflammatory treatment. NC-based sensors allow ultrasensitive detection of ions, small molecules, and pathogens, and atomically precise NCs have enabled efficient CO₂ reduction, water splitting, and nitrogen fixation. Therefore, in this review, we highlight studies reported in the past five years on the synthesis and applications of metallic NCs, linking emerging methodologies to their functional potential in nanotechnology. Full article

Phase molybdenum disulfide (1T-MoS₂) holds significant promise as an anode material for sodium-ion batteries (SIBs) due to its metallic conductivity and expanded interlayer distance. However, the practical application of 1T-MoS₂ is hindered by its inherent thermodynamic metastability, which poses substantial challenges for the synthesis of high-purity, long-term stable 1T phase MoS₂. Herein, a synergetic ethanol molecule intercalation and electron injection engineering is adopted to induce the formation and stabilization of 1T-MoS₂ (E-1T MoS₂). The obtained E-1T MoS₂ consists of regularly arranged sphere-like ultrasmall few-layered 1T-MoS₂ nanosheets with expanded interlayer spacing. The high intrinsic conductivity and enlarged interlayer spacing are greatly favorable for rapid Na⁺ or e⁻ transport. The elaborated nanosheets structure can effectively relieve volume variation during Na⁺ intercalating/deintercalating processes, shorten transport path of Na⁺, and enhance diffusion kinetics. Furthermore, a novel sodium reaction mechanism involving the formation of MoS₂ nanoclusters during cycling is revealed to produce the higher surface pseudocapacitive contribution to Na⁺ storage capacity, accelerating Na⁺ reaction kinetics, as confirmed by the kinetics analysis and ex-situ structural characterizations. Consequently, the E-1T MoS₂ electrode exhibits an excellent sodium storage performance. This work provides an important reference for synthesis and reaction mechanism analysis of metastable metal sulfides for advanced SIBs. Full article

The rapid and accurate detection of pathogenic bacteria and viruses is critical for infectious disease control and public health protection. While conventional methods (e.g., culture, microscopy, serology, and PCR) are widely used, they are often limited by lengthy processing times, high costs, and specialized equipment requirements. In recent years, metal nanocluster (MNC)-based biosensors have emerged as powerful diagnostic platforms due to their unique optical, catalytic, and electrochemical properties. This systematic review comprehensively surveys advancements in MNC-based biosensors for bacterial and viral pathogen detection, focusing on optical (colorimetric and fluorescence) and electrochemical platforms. Three key aspects are emphasized: (1) detection mechanisms, (2) nanocluster types and properties, and (3) applications in clinical diagnostics, environmental monitoring, and food safety. The literature demonstrates that MNC-based biosensors provide high sensitivity, specificity, portability, and cost-efficiency. Moreover, the integration of nanotechnology with biosensing platforms enables real-time and point-of-care diagnostics. This review also discusses the limitations and future directions of the technology, emphasizing the need for enhanced stability, multiplex detection capability, and clinical validation. The findings offer valuable insights for developing next-generation biosensors with improved functionality and broader applicability in microbial diagnostics. Full article

Background/Objectives: Airborne viral diseases pose a health risk, due to which there is a growing interest in developing filter materials capable of capturing fine particles containing virions from the air and that also have a virucidal effect. Nanofiber membranes made of poly(vinylidene fluoride) dissolved in N,N-dimethylacetamide and functionalized with copper, silver, and zinc nanoclusters were fabricated via electrospinning. This study aims to evaluate and compare the virucidal effects of nanofibers functionalized with metal nanoclusters against the human influenza A virus A/WSN/1933 (H1N1) and SARS-CoV-2. Methods: A comprehensive characterization of materials, including X-ray diffraction, scanning electron microscopy, microwave plasma atomic emission spectroscopy, thermogravimetric analysis, contact angle measurements, nitrogen sorption analysis, mercury intrusion porosimetry, filtration efficiency, and virucidal tests, was used to understand the interdependence of the materials’ physical characteristics and biological effects, as well as to determine their suitability for application as antiviral materials in air filtration systems. Results: All the filter materials tested demonstrated very high particle filtration efficiency (≥98.0%). The material embedded with copper nanoclusters showed strong virucidal efficacy against the SARS-CoV-2 alpha variant, achieving an approximately 1000-fold reduction in infectious virions within 12 h. The fibrous nanowire polymer functionalized with zinc nanoclusters was the most effective material against the human influenza A virus strain A/WSN/1933 (H1N1). Conclusions: The materials with Cu nanoclusters can be used with high efficiency to passivate and kill the SARS-CoV-2 alpha variant virions, and Zn nanoclusters modified activated porous membranes for killing human influenza A virus A7WSN/1933 (H1N1) virions. Full article

The fundamental chemistries and electronic structures of platinum catalysts over nitrogen-doped carbon supports were examined to determine the subtle yet important roles graphitic defect-based and pyridinic defect-based nitrogen defects have in stabilizing platinum. These roles address and extend previously gathered incomplete knowledge of how combinations of graphitic defect and pyridinic defect affect the local electronic structure, leading to a greater unified understanding of platinum stability. A theoretical study was designed where different atomically sized platinum clusters were investigated over seven different nitrogen defect combinations on graphene carbon support. Differently sized platinum clusters offered parametric insights into the differences in metal–support interactions. Full article

Germanium/tin-containing silicon oxide [SiO–(GeO/SnO)] nanoclusters have been designed with different Si/Ge/Sn particles and characterized as electrodes for magnesium-ion batteries (MIBs) due to forming MgBe [SiO–GeO], MgBe [SiO–SnO], MgCa [SiO–GeO], and MgCa [SiO–SnO] complexes. In this work, alkaline earth metals of magnesium (Mg), beryllium (Be), and calcium (Ca) have been studied in hybrid Mg-, Be-, and Ca-ion batteries. An expanded investigation on H capture by MgBe [SiO–(GeO/SnO)] or MgCa [SiO–(GeO/SnO)] complexes was probed using computational approaches due to density state analysis of charge density differences (CDD), total density of states (TDOS), and electron localization function (ELF) for hydrogenated hybrid clusters of MgBe [SiO–GeO], MgBe [SiO–SnO], MgCa [SiO–GeO], and MgCa [SiO–SnO]. Replacing Si by Ge/Sn content can increase battery capacity through MgBe [SiO–GeO], MgBe [SiO–SnO], MgCa [SiO–GeO], and MgCa [SiO–SnO] nanoclusters for hydrogen adsorption processes and could improve the rate performances by enhancing electrical conductivity. A small portion of Mg, Be, or Ca entering the Si–Ge or Si–Sn layer to replace the alkaline earth metal sites could improve the structural stability of the electrode material at high multiplicity, thereby improving the capacity retention rate. In fact, the MgBe [SiO–GeO] remarks a small enhancement in charge transfer before and after hydrogen adsorption, confirming the good structural stability. In addition, [SiO–(GeO/SnO)] anode material could augment the capacity owing to higher surface capacitive impacts. Full article

The measurement of humidity is of great significance for precision instruments, semiconductor integrated circuits, and element manufacturing factories. The oxygen-containing groups and noble metals in graphene-based sensing materials can significantly influence their humidity-sensing performance. Herein, 1,3,5-benzenetricarboxylic acid-functionalized reduced graphene oxide (H3BTC-rGO) loaded with Ag nanocluster nanocomposites (H3BTC-rGO/Ag) was synthesized via a facile one-step reduction method. The H3BTC-rGO/Ag-based sensor exhibited excellent humidity-sensing performance, including a higher sensitivity of 88.9% and a faster response/recovery time of 9 s/16 s towards 50% RH than those of other GO-, rGO-, and H3BTC-rGO-based sensors. The proposed humidity sensor was tested in the range of 0% to 100% RH and showed excellent sensitivity even at a low relative humidity of 0–10% or a high relative humidity of 90–100%. In addition, the H3BTC-rGO/Ag-based sensor had excellent selectivity, reliable repeatability, and good stability over 30 days under different relative humidities. Compared with H3BTC-rGO-200, the H3BTC-rGO/Ag-0.25-based sensor exhibited a low hysteresis of less than ±5% RH. The high performance was ascribed to the high density of the carboxyl groups and good conductivity of H3BTC-rGO, as well as the catalytic role of the Ag nanoclusters, resulting in high water adsorption rates. The potential applications of the H3BTC-rGO/Ag-based humidity sensor in human exhalation monitoring are also discussed. This work provides a reference for the application of graphene-based flexible sensors in monitoring very wet and dry environments. Full article

The novel pyridine oxime-based complexing agents 2-pyridinecarboxaldehyde oxime, 2-acetylpyridine ketoxime and 2-pyridine amidoxime were synthesized for alkaline Zn-Ni alloy electrodeposition, outperforming conventional citrate/TEPA systems in corrosion resistance and microstructural control. The N,O-bidentate chelation mechanism governs metal ion reduction kinetics via diffusion-limited pathways, enabling γ-phase Ni₅Zn₂₁ intermetallic formation and nanocrystalline refinement. Electrochemical and microstructural analyses demonstrate suppressed random nucleation and hydrogen evolution side reactions, leading to enhanced charge transfer resistance and reduced corrosion current density. Notably, 2-pyridine amidoxime achieves ultrasmooth surfaces through defect-free nanocluster growth, while 2-pyridinecarboxaldehyde oxime maximizes γ-phase crystallinity. The synergy between grain boundary density and surface integrity establishes a dual protection mechanism combining barrier layer formation and active dissolution suppression. This work advances microstructure engineering via coordination chemistry, offering a breakthrough over traditional zincate electroplating for high-performance anti-corrosion coatings. Full article

Oxide dispersion-strengthened (ODS) steels are among the most promising candidate structural materials for fusion and Generation-IV (Gen-IV) fission reactors, but the ductility of ODS steels is inferior to its strength properties. Therefore, we investigate void nucleation, considered as the first step of ductile damage in metal, using molecular dynamics simulations. Given that the materials are subjected to extremely complex stress states within the reactor, we present the void nucleation process of 1–4 nm Y₂O₃ nanoclusters in bcc iron during uniaxial, biaxial, and triaxial tensile deformation. We find that the void nucleation process is divided into two stages depending on whether the dislocations are emitted. Void nucleation occurs at smaller strain in biaxial and triaxial tensile deformation in comparation to uniaxial tensile deformation. Increasing the size of clusters results in a smaller strain for void nucleation. The influence of 1 nm clusters on the process of void nucleation is slight, and the void nucleation process of 1 nm cluster cases is similar to that of pure iron. In addition, void nucleation is affected by both stress and strain concentration around the clusters, and the voids grow first in the areas of high stress triaxiality. Full article