Small Clusters Research Articles

Qudit-based quantum simulation of fermionic systems

Model Hamiltonians described by fermionic operators are ubiquitous in physics and chemistry, but the quantum simulation of their properties is challenging on near-term quantum computers. Indeed, for any problem with more than two connected neighbors, standard mappings of fermions on qubits lead to many-body operators whose size increases with the size of the problem, quickly making the simulation unfeasible on noisy devices. Here we consider an alternative mapping based on qudits and the auxiliary fermion method, which leads to a significant reduction in the circuit depth and in the number of computational units to be controlled. These advantages increase for highly connected target Hamiltonians, such as lattices with long-range interactions or the molecular systems investigated in quantum chemistry. We numerically test our approach on qudits encoded in molecular spins, by performing the quantum simulation of a fermionic model on a small cluster. Published by the American Physical Society 2024

Development of a Master Equation-Based Microkinetic Model to Investigate Gas Phase Cluster Reactions Across a Wide Pressure and Temperature Range.

Small gas-phase metal clusters serve as model systems for complex catalytic reactions, enabling the exploration of the impacts of the size, doping, charge state and other factors under clean conditions. Although the mechanisms of reactions involving metal clusters are known in many cases, they are not always sufficient to interpret the experimental results, as those can be strongly influenced by the chemical kinetics under specific conditions. Therefore, our objective here is to develop a model that utilizes quantum chemical computations to comprehend and predict the precise kinetics of gas-phase cluster reactions, particularly under low-pressure conditions. In this study, we demonstrate that master equation simulations, utilizing reaction paths computed through quantum chemistry, can effectively elucidate the findings of previous experiments. Furthermore, these simulations can accurately predict the kinetics spanning from low-pressure conditions (typically observed in gas-phase cluster experiments) to atmospheric or higher pressures (typical for catalytic experiments). The models are tested for simple elementary steps (Cu4+H2). We highlight the importance of the reaction mechanism simplification in Cu4 ++H2 and provide an interpretation for the previously observed product branching in Pt++CH4.

Tape‐Casting Lead‐Free Dielectrics Permit Superior Capacitive Energy Storage Performance

AbstractDielectric capacitors have garnered significant attention for their promising attributes in advanced pulse power systems of the future, owing to their rapid charge/discharge capabilities, high power density, and remarkable stability. Whereas environmentally friendly lead‐free ceramics are facing serious challenges of low breakdown strength, poor energy storage density, and/or conversion efficiency, which has been an obstacle to developing desirable dielectric capacitors. In this study, high‐quality ultrathin (<20 µm) lead‐free ceramic dielectrics are successfully produced via the tape‐casting method. The local structural characteristics of these ceramics are verified using piezoresponse force microscopy and aberration‐corrected scanning transmission electron microscopy. By introducing Ta5+ ions into Bi0.39Na0.36Sr0.25TiO3 ceramics, the polar clusters tend to decrease together while the maximum applied electric field tends to increase. This phenomenon can be attributed to the decreased grain size and complex polar structure characterized by extremely small polar clusters, enabling the simultaneous achievement of high applied electric field, large polarization, and minimized polarization hysteresis. Notably, the tape‐casted lead‐free ceramics exhibited exceptional comprehensive energy storage performance with a recoverable energy storage density of ≈10.06 J cm−3 and an efficiency of ≈93% under a high electric field of 915 kV cm−1, surpassing the capabilities of most reported lead‐free ceramics. This work offers a viable solution for developing lead‐free ceramic dielectrics with outstanding energy storage capabilities.

Design of non-fluorinated proton exchange membranes from Poly(Terphenyl fluorenyl isatin) with fluorene-linked sulfonate groups and microblock structures

Proton exchange membranes (PEMs) are essential components in energy storage and conversion devices, such as fuel cells and electrolyzers. In this study, we developed a series of non-fluorinated PEMs from poly (terphenyl fluorenyl isatin) with fluorene-pendent disulfonate groups. These polymers feature a microblock structure composed of hydrophobic blocks, hydrophilic blocks, and alternating blocks, arising from the differences in reactivity, concentration, and solubility between the hydrophobic p-terphenyl and hydrophilic disulfonated fluorene monomers. As a result, the sulfonic acid groups are unevenly distributed along the polymer chains, forming densely charged regions (IEC = 3.52 meq/g) with large ion clusters and lightly charged regions (IEC = 2.16 meq/g) with small ion clusters. This microstructure, combined with the degree of sulfonation, significantly influences the overall properties of the membranes, including robust mechanical strength (47.1–63.2 MPa), high thermal stability (up to 270 °C), low swelling ratio (18–25 % at 80 °C), and high proton conductivity (136–169 mS/cm in deionized water at 80 °C). The PFLSH60 membrane demonstrated comparable fuel cell performance to Nafion 212. Its hydrogen crossover current density was more than two times lower (0.86 mA/cm2 for PFLSH60 compared to 1.83 mA/cm2 for Nafion 212) under testing conditions of 80 °C and 100 % RH. This significantly reduced crossover improves fuel utilization in fuel cell stacks. This work offers valuable insights into the design of robust, high-performance PEMs by systematically analyzing the relationships between membrane structure, properties, and performance.

Diagnostic features in paediatric MDS-EB with UBTF-internal tandem duplication: defining a unique subgroup.

Tandem-duplications of the UBTF gene (UBTF-TDs) have recently been identified as a new genetic driver in young individuals with acute myeloid leukaemia (AML) and myelodysplastic syndrome (MDS). Disease in these newly defined subgroups is characterized by poor response to standard intensive chemotherapy and inferior survival of the affected patients. However, a thorough analysis of bone marrow histomorphology of UBTF-mutated neoplasia has not been undertaken thus far. In this retrospective study, we investigated the characteristic histopathological features of a cohort comprising 14 paediatric MDS patients with an excess of blasts (MDS-EB) and UBTF-TD. Bone marrow biopsies from these patients revealed hypercellularity and severe dysplasia across all three haematopoietic lineages. In particular, a marked hyperplastic megakaryopoiesis characterized by the presence of frequent micromegakaryocytes and a high number of monolobulated cells forming small clusters was observed. Additionally, erythropoiesis was left-shifted, with numerous blastoid precursors. The granulopoietic precursors displayed prominent UBTF-positive nucleoli. The unique combination of these histomorphological features strongly suggests a possible UBTF aberration. It will allow initiating the appropriate genetic testing to confirm the presence of UBTF-TD and identify potential additional genetic alterations. Such molecular profiling will not only contribute to a better understanding of the disease mechanism, but also facilitate more rational treatment approaches for these high-risk paediatric MDS patients.

Creating Benchmarks for Lithium Clusters and Using Them for Testing and Validation.

Metal clusters often have a variety of possible structures, and they are calculated by a wide range of methods; however, fully converged benchmarks on the energy differences of structures and spin states that could be used to test or validate these methods are rare or nonexistent. Small lithium clusters are good candidates for such benchmarks to test different methods against well-converged relative energetics for qualitatively different structures because they have a small number of electrons. The present study provides fully converged benchmarks for Li4 and Li5 clusters and uses them to test a diverse group of approximation methods. To create a dataset of well-converged single-point energies for Li4 and Li5, stationary structures were optimized by Kohn-Sham density functional theory (KS-DFT) and then single-point energy calculations at these structures were carried out by two quite different beyond-CCSD(T) methods. To test other methods single-point energy calculations at these structures were carried out by KS-DFT, Mo̷ller-Plesset (MP) theory, coupled cluster (CC) theory, five composite methods (Gaussian-4, the Wuhan-Minnesota (WM) composite method, and the W2X, W3X, and W3X-L composite methods of Radom and co-workers), multiconfiguration pair-density functional theory (MC-PDFT), complete active space second-order perturbation theory (CASPT2), and n-electron valence state second-order perturbation theory (NEVPT2). Our results show that rhomboid and trigonal bipyramid (TBP) geometries are the most stable structures for Li4 and Li5, respectively. Using the W3X-L method to obtain our best estimates, the mean unsigned deviations were calculated for other methods for several structures and spin states of both Li4 and Li5. Binding energies and M diagnostics were calculated for all structures. The data in this paper are valuable for assessing the reliability of current electronic structure theories and also developing new density functionals and machine learned models.

Neurofilament heavy phosphorylated epitopes as biomarkers in ageing and neurodegenerative disease.

From the day we are born, the nervous system is subject to insult, disease and degeneration. Aberrant phosphorylation states in neurofilaments, the major intermediate filaments of the neuronal cytoskeleton, accompany and mediate many pathological processes in degenerative disease. Neuronal damage, degeneration and death can release these internal components to the extracellular space and eventually the cerebrospinal fluid and blood. Sophisticated assay techniques are increasingly able to detect their presence and phosphorylation states at very low levels, increasing their utility as biomarkers and providing insights and differential diagnosis for the earliest stages of disease. Although a variety of studies focus on single or small clusters of neurofilament phosphorylated epitopes, this review offers a wider perspective of the phosphorylation landscape of the neurofilament heavy subunit, a major intermediate filament component in both ageing and disease.

Embedded multi-boson exchange: A step beyond quantum cluster theories

We introduce a diagrammatic multi-scale approach to the Hubbard model based on the interaction-irreducible (multi-boson) vertex of a small cluster embedded in a self-consistent medium. The vertex captures short-range correlations up to the length scale of the cluster, while long-range correlations are recovered from a set of diagrammatic equations for the Hedin three-leg vertex. By virtue of the crossing symmetry, the Fierz decoupling ambiguity of the Hubbard interaction is resolved exactly. Our benchmarks for the half-filled Hubbard model on the square lattice are in very good agreement with numerically exact diagrammatic Monte Carlo simulations. Published by the American Physical Society 2024

TERT mutations and aggressive histopathologic characteristics of radioiodine-refractory papillary thyroid cancer.

Radioiodine (RI) ablation following thyroid-stimulating hormone suppression is an effective treatment for papillary thyroid cancer (PTC), typically leading to favorable outcomes. However, RI-refractory tumors exhibit aggressive behavior and poor prognoses. Recent studies highlight the role of genetic abnormalities in PTC signaling pathways, including the activation of telomerase reverse transcriptase (TERT), and the correlation of mutations with adverse outcomes. This study analyzed mutations in BRAF V600E and the TERT-promoter genes, comparing clinicopathological features between RI-refractory and RI-responsive PTCs. Among 82 RI-refractory patients, formalin-fixed, paraffin-embedded tissues from initial surgeries were available for 26. Another 89 without distant metastasis over 5 years formed a matched RI-responsive control group. Histopathologically, RI-refractory PTCs showed increased frequencies of small tumor clusters without fibrovascular cores, hobnail features, and a high height-to-width ratio of tumor cells. These tumors were more likely to exhibit necrosis, mitosis, lymph node metastasis, extrathyroidal extension, and involvement of resection margins. TERT-promoter mutations were statistically significantly associated with these aggressive clinicopathologic features. Immunohistochemically, decreased expression of sodium iodide symporter and thyroglobulin stimulating hormone receptor proteins was common in RI-refractory PTCs, along with lower levels of oncogenic proteins such as vascular endothelial cell growth factor, vascular endothelial cell growth factor receptor 2, and nuclear factor kappa-light-chain-enhancer of activated B cells. Total loss of PTEN expression was occasionally observed. In contrast, all cases tested positive for cytoplasmic β-catenin. RI-refractory PTCs are linked to TERT mutations and exhibit specific aggressive histopathologic features, particularly in tumor centers.

Energetics of vacancy clusters in TiVTaW low-activation high-entropy alloy investigated by ab initio calculations

High-entropy alloys (HEAs) have attracted attention as potential candidates for nuclear fusion reactor materials due to their superior mechanical properties and irradiation resistance. The TiVTaW low-activation HEA exhibits an especially large variation in the cohesive energies of the pure metals of its alloying elements, leading to the characteristic of energetically heterogeneous atomic environments that differ at each atomic site, a focal point of this study. To evaluate the influence of this site-to-site variation on vacancy cluster formation, in this study, density functional theory calculations were conducted on small vacancy clusters consisting of the nearest neighbor configurations in equimolar TiVTaW. The monovacancy formation energies in TiVTaW were found to span a significantly broader range compared to those in other HEAs. Moreover, the range of vacancy cluster formation energies in TiVTaW was observed to be nearly identical to the range of the vacancy cluster formation energies of its alloying elements in the pure metals. Our calculations also showed that clusters with five or fewer vacancies exhibit a lower mean binding energy compared to the pure metals of the alloying elements, indicating that vacancy clusters in TiVTaW are less stable than those in pure metals. Additionally, the distribution of cluster binding energies for sizes less than five-vacancy clusters was found to range from −1.60 to 3.12 eV, which includes unstable clusters with negative binding energies. These energetic characteristics arising from the heterogeneous atomic environments unique to HEAs can influence void nucleation under irradiation. Furthermore, based on a thermodynamic model, local maxima in the free energy change correlating with cluster size were observed during the nucleation of vacancy clusters, indicating the generation of metastable small vacancy clusters. These findings provide a new perspective on irradiation damage mechanisms in general HEAs.

NaCl-KCl-CaCl2 molten salts for high temperature heat storage: Experimental and deep learning molecular dynamics simulation study

The thermal energy storage system based on molten salts plays a crucial role in renewable energy utilization and power grid regulation system. This article investigates NaCl-KCl-CaCl2 molten salts for high temperature heat storage by experimental measurement and deep learning molecular dynamics simulations. The phase transition, thermal stability, and thermophysical properties of NaCl-KCl-CaCl2 were experimental analyzed, and the results indicate that it has high enthalpy of 251.37 J/g, with observable evaporation at temperatures above 1103 K. An accurate deep potential model was further trained based on ab initio molecular dynamics data, achieving a root mean square error of 0.50 meV/atom for energy and 15.31 meV/Å for force, and the experimental and computational results for density and viscosity have discrepancies of less than 5 %. Based on experimental and simulation data, correlation equations for thermophysical properties of NaCl-KCl-CaCl2 were conducted, and thermal performance changes with temperature were further explained from the perspective of structural changes. As the temperature rises, all ionic pairs transfer to lower coordination numbers and disperse into smaller clusters, which results in the decreases of density, thermal conductivity and viscosity, and the stability of molten salt gradually decreases as the energy barriers for ion pairs dropping.

Understanding the Mid-Infrared Spectra of Protic Ionic Liquids by Density Functional Theory.

Protic ionic liquids (PILs) are promising candidates as electrolytes for proton exchange polymer membrane fuel cells. In order to optimize their properties, a detailed understanding of the molecular interactions within the bulk and at the electrode-electrolyte interface is needed, which can be obtained by infrared spectra. A prerequisite for extracting information on the molecular structure and inter- or intramolecular interactions from an experimental spectrum is a reasonable interpretation of the observed spectral features. Here, we employed density functional theory to understand the vibration modes of PILs composed of ammonium cations and different counteranions. Different from the previous calculation methods performed on small cluster model systems consisting of isolated species, a periodically repeated system of four ion pairs was used in order to approximate the bulk liquid environment. The computed frequencies and IR intensity match well with the corresponding experimental spectra, allowing for its proper interpretation, especially the characteristic features of the interionic interaction. The presented approach enables accurate computation of a variety of ionic liquid systems in a highly efficient way.

PATH-62. CORRELATES OF NEURAL SIGNALING ELUCIDATE SURVIVAL BENEFIT IN GLIOMAS

Abstract Recent literature has highlighted neural signaling markers (SM) as drivers for synaptogenesis, invasion, and proliferation in gliomas. Further work on elucidating key mutations can provide improved prognostication and potential treatment targets. Our objective is to identify correlates of neural signaling in relation to glioma histopathology and patient outcomes. We used a combination of bulk RNA sequencing (RNA-seq) and a DNA gene panel (DPG) by Tempus next-generation sequencing. Differential gene expression (DGE) was performed using DESeq2 after subsetting genes for neural SM. Dimensionality reduction was applied through t-SNE projections. Variant calls were analyzed using EnsemblVEP and maftools. Survival analysis was determined through log-rank tests. All analyses were conducted with R. 176 and 184 patient samples were analyzed for RNA-seq and DPG, respectively. t-SNE of DGE highlights two distinct functional clusters with no correlation to WHO classification status (Chi-squared p = 0.39) The median survival for the big cluster was observed at 957 days, while no median survival was reached even after 4,420 days of follow-up in the small cluster (p = 0.01). This contrast remains consistent when examining subsets of gliomas with unmethylated MGMT promoter (p = 0.02) and glioblastomas (p = 0.02), but not others such as IDH mutation status and low-grade gliomas (p > 0.1). Genes upregulated in the small cluster had equal representation of synaptic and paracrine SM (45% and 55%), while the big cluster had a greater representation of paracrine SM (69% and 31%). DPG of low-grade gliomas highlighted 3 somatic signaling mutations (FGFR1, PTPRD, and SLIT2) that are more prevalent in the big cluster. Functional classification based on neural signaling markers can elucidate a novel set of biomarkers that may impact survival in glioma patients. Further studies are required to validate such findings and develop therapeutic targets.

The Many-Body Expansion for Aqueous Systems Revisited: IV. Stabilization of Halide-Anion Pairs in Small Water Clusters.

We report the structures, energetics, many-body effects, and vibrational spectra of water clusters stabilizing pairs of halide-anions, X-(H2O)kY- (k = 2-6, X/Y = F, Cl, Br, I) as well as their stability in the gas phase relative to fragmentation. We find that these metastable cluster structures mimicking the solvent-separated ion pair (SSIP) configurations in aqueous solutions are less stable relative to fragmentation into smaller ionic aqueous clusters containing a single halide anion. The many-body expansion (MBE) at these geometries was found to converge at the 4-body term, which is, however, significant, amounting to >20% of the total binding energy in several instances. The binding motif of these ion pair aqueous clusters starts as networks in which the water molecules form a "bridge" between the two halide-anions. As the cluster grows, these structures become destabilized by a more repulsive 3-body term for distances R(O-O) < 3.45 Å with respect to networks in which water molecules move outside the bridge, solvating the other side of the anion.

Electronic and magnetic properties of cobalt clusters on pristine and divacancy graphene

Using ab initio calculations we investigate the adsorption of Co atoms, dimers and small cobalt clusters of 5 and 13 atoms on pristine graphene and graphene with a double vacancy. We report the atomic, electronic, magnetic and energetic properties of these systems. Stable adsorption configurations tend to maximise the number of cobalt-carbon bonds. On graphene, the adsorption energy of the clusters is only about 0.4 to 1 eV, and the clusters are relatively mobile on graphene. Interestingly, for different adsorbed Co13 isomers on graphene it is found that they converge to the same atomic structure. On graphene with a divacancy, the Co clusters bind in the divacancy site and isomerisation also occurs for the Co5 cluster system as well as for Co13. Co atoms and clusters can be effectively immobilised on the divacancy with corresponding adsorption energy being significantly enhanced by about 5 to 7 eV. All clusters act as electron donors in the interaction with the graphene/divacancy systems, and the amount of electron charge transfer increases with cluster size. Finite magnetic moments occur for all systems, where upon adsorption, the magnetic moment of the isolated Co atom (3μB) is significantly reduced due to electron transfer and bonding, resulting in values varying from ≈0.9-2.2 μB per Co atom. For the pristine graphene substrate, the total induced magnetic moments on the carbon atoms are negligible, while on the divacancy system, they are of the order of 0.1-0.3 μB. The attractive physical properties of these hybrid systems could find applications in catalysis and materials science.

Self-assembled properties of water cuboids

Although liquid water and ice are characterised by predominantly tetrahedral coordination, small water clusters often exhibit a cubic structural motif. In this article, the stability of hydrogen-bonded water nanostructures in the form of n 1×n 2×n 3 cuboids is investigated. The requirement for complete hydrogen bonding imposes a strong constraint on their structure. The equations of the donor–acceptor balance are derived, from which all possible forms of completely hydrogen-bonded cuboids are deduced. The flexible non-additive AMOEBA potential is used for geometric optimisation of the set of configurations with different directions of hydrogen (H-) bonds. It has been established that the majority of completely hydrogen-bonded structures are formed by one layer of fused cubes. The lowest energy configurations of the, in fact, bilayer structures are formed by trans-configurations of transverse pairs of molecules, although some H-bonds are broken in this case. It is noted that the structure of the cuboids may result from the assembly of short nanotubes and smaller cuboids. On the other hand, unrealised H-bonds at the corners of the cuboids make it possible to assemble larger bilayer structures.

T1-weighted MRI texture analysis in amyotrophic lateral sclerosis patients stratified by the D50 progression model.

Amyotrophic lateral sclerosis, a progressive neurodegenerative disease, presents challenges in predicting individual disease trajectories due to its heterogeneous nature. This study explores the application of texture analysis on T1-weighted MRI in patients with amyotrophic lateral sclerosis, stratified by the D50 disease progression model. The D50 model, which offers a more nuanced representation of disease progression than traditional linear metrics, calculates the sigmoidal curve of functional decline and provides independent quantifications of disease aggressiveness and accumulation. In this research, a representative cohort of 116 patients with amyotrophic lateral sclerosis was studied using the D50 model and texture analysis on MRI images. Texture analysis, a technique used for quantifying voxel intensity patterns in MRI images, was employed to discern alterations in brain tissue associated with amyotrophic lateral sclerosis. This study examined alterations of the texture feature autocorrelation across sub-groups of patients based on disease accumulation, aggressiveness and the first site of onset, as well as in direct regressions with accumulation/aggressiveness. The findings revealed distinct patterns of the texture-derived autocorrelation in grey and white matter, increase in bilateral corticospinal tract, right hippocampus and left temporal pole as well as widespread decrease within motor and extra-motor brain regions, of patients stratified based on their disease accumulation. Autocorrelation alterations in grey and white matter, in clusters within the left cingulate gyrus white matter, brainstem, left cerebellar tonsil grey matter and right inferior fronto-occipital fasciculus, were also negatively associated with disease accumulation in regression analysis. Otherwise, disease aggressiveness correlated with only two small clusters, within the right superior temporal gyrus and right posterior division of the cingulate gyrus white matter. The findings suggest that texture analysis could serve as a potential biomarker for disease stage in amyotrophic lateral sclerosis, with potential for quick assessment based on using T1-weighted images.

Estimating an adjusted risk difference in a cluster randomized trial with individual-level analyses.

In cluster randomized trials (CRTs) with a binary outcome, intervention effects are usually reported as odds ratios, but the CONSORT statement advocates reporting both a relative and an absolute intervention effect. With a simulation study, we assessed several methods to estimate a risk difference (RD) in the framework of a CRT with adjustment on both individual- and cluster-level covariates. We considered both a conditional approach (with the generalized linear mixed model [GLMM]) and a marginal approach (with the generalized estimating equation [GEE]). For both approaches, we considered the Gaussian, binomial, and Poisson distributions. When considering the binomial or Poisson distribution, we used the g-computation method to estimate the RD. Convergence problems were observed with the GEE approach, especially with low intra-cluster coefficient correlation values, small number of clusters, small mean cluster size, high number of covariates, and prevalences close to 0. All methods reported no bias. The Gaussian distribution with both approaches and binomial and Poisson distributions with the GEE approach had satisfactory results in estimating the standard error. Results for type I error and coverage rates were better with the GEE than GLMM approach. We recommend using the Gaussian distribution because of its ease of use (the RD is estimated in one step only). The GEE approach should be preferred and replaced with the GLMM approach in cases of convergence problems.

Synthesis, Structure and Catalytic Properties of Hyp3[Ge9Rh]PPh3

In single‐site homogeneous catalysts (SSHoCs) transition metal atoms are incorporated in the surface of a small homoatomic atom cluster. Within this concept the main group element cluster is considered as innocent support material, while the catalysis itself is realised at the transition metal atom. In the case of [Ge9] clusters, both transition metal atoms and the Ge atoms have low oxidation state. Thus improving the synthesis towards transition metal decorated Zintl cluster has become important in the last years, and the catalytic activity of these clusters is of high interest. An optimised one‐step synthetic protocol for Hyp3[Ge9Rh]PPh3 is presented. The product is characterised by NMR spectroscopy, LIFDI/MS and single crystal structure determination. The Rh atom is incorporated in the clusters surface and bridges a deltahedral cluster face, whereby one of the triangular edge opens forming an almost planar face of three Ge and one Rh atom. PPh3 ligand dissociation as well as the catalytic activity in the isomerisation of 1‐hexene and allylbenzene as well as the hydrogenation of those substrates with hydrogen is investigated.

In situ Construction of Single-Atom Electronic Bridge on COF to Enhance Photocatalytic H2 Production.

Photocatalytic hydrogen production is one of the most valuable technologies in the future energy system. Here, we designed a metal-covalent organic frameworks (MCOFs) with both small-sized metal clusters and nitrogen-rich ligands, named COF-Cu3TG. Based on our design, small-sized metal clusters were selected to increase the density of active sites and shorten the distance of electron transport to active sites. While another building block containing nitrogen-rich organic ligands acted as a node that could in situ anchor metal atoms during photocatalysis and form interlayer single-atom electron bridges (SAEB) to accelerate electron transport. Together, they promoted photocatalytic performance. This represented the further utilization of Ru atoms and was an additional application of the photosensitizer. N2-Ru-N2 electron bridge (Ru-SAEB) was created in situ between the layers, resulting in a considerable enhancement in the hydrogen production rate of the photocatalyst to 10.47 mmol g-1 h-1. Through theoretical calculation and EXAFS, the existence position and action mechanism of Ru-SAEB were reasonably inferred, further confirming the rationality of the Ru-SAEB configuration. A sufficiently proximity between the small-sized Cu3 cluster and the Ru-SAEB was found to expedite electron transfer. This work demonstrated the synergistic impact of small molecular clusters with Ru-SAEB for efficient photocatalytic hydrogen production.