Journal of Cluster Science最新文献

{"title":"Copper in the Nanotechnology Era: A Systematic Review of Antimicrobial Implications","authors":"Chochliourou Elpis,&nbsp;Georgaki Maria-Nefeli,&nbsp;Ioannou Despoina,&nbsp;Trevlias Ioannis,&nbsp;Kavvadas Dimitrios,&nbsp;Karachrysafi Sofia,&nbsp;Sarigiannis Dimosthenis,&nbsp;Papamitsou Theodora","doi":"10.1007/s10876-026-03083-2","DOIUrl":"10.1007/s10876-026-03083-2","url":null,"abstract":"<div><p>The global rise in antimicrobial resistance has highlighted the importance of complementary, non-antibiotic infection-prevention techniques. Due to their broad-spectrum activity, versatility, and suitability for surface, textile, wound-care, and filtration applications, copper-based nanomaterials (CuNMs) have emerged as potential antimicrobial platforms. This systematic review, conducted in accordance with PRISMA guidelines, provides evidence from 46 peer-reviewed studies on the antimicrobial mechanisms, application settings, safety considerations, and environmental consequences of CuNM technology. CuNMs can inhibit bacteria, fungi, and viruses through membrane disruption, Cu⁺/Cu²⁺ ion release, ROS generation, protein dysfunction, nucleic acid damage, and biofilm suppression, according to the studies included. Several platforms, including copper oxide nanoparticles, copper sulfide nanostructures, copper-containing nanozymes, hydrogels, coatings, textiles, and filtration materials, demonstrated high antibacterial or antibiofilm activity in experimental or preclinical studies. However, the significant variation in material characterization, antimicrobial testing methodologies, exposure settings, and outcome reporting precludes direct quantitative comparisons between investigations. Concerns about cytotoxicity, environmental persistence, copper ion release, durability, and regulatory uncertainty emphasize the importance of standardized characterization, long-term safety evaluation, environmental fate assessment, and translational validation. In general, CuNMs are potential infection-prevention platforms that have not yet undergone complete validation. Further research is needed to standardize material characterization and antimicrobial testing, evaluate long-term safety and environmental fate, assess durability under real-use conditions, and support translational validation before widespread clinical or public-health implementation can be recommended.</p></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 5","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148628693","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Facile Fabrication of Silk Fibroin–Chitosan Hybrid Nanoparticles for Doxorubicin Delivery to Breast Cancer Cells","authors":"Negar Bahramian,&nbsp;Fatemeh Bagheri,&nbsp;Amir Hossein Mohammadi","doi":"10.1007/s10876-026-03085-0","DOIUrl":"10.1007/s10876-026-03085-0","url":null,"abstract":"<div><p>We introduce a simple, equipment-free route to fabricate silk fibroin–chitosan (SF–CS) hybrid nanoparticles (NPs) that purposefully upgrade chitosan carriers for doxorubicin (DOX) delivery by leveraging silk’s intrinsic biocompatibility and its multi-modal drug–polymer interactions. Silk fibroin contributes hydrophobic β-sheet and hydroxyl/carbonyl groups that can engage DOX through hydrophobic, hydrogen-bonding, and electrostatic interactions, a design intended to enhance loading and govern release. By varying the chitosan fraction during synthesis, we established composition–property maps showing tunable particle size and zeta potential. The NPs synthesized with 2% and 0.3% w/v of SF and CS (designated as NP3), achieved a small dry diameter by scanning electron microscopy (16.5 ± 4.1 nm) with a larger hydrodynamic diameter (≈ 85.4 nm), and exhibited a strongly positive surface charge ( ≈ + 25 mV). NP3 enabled efficient DOX entrapment (entrapment efficiency = 53.7 ± 3.5%; loading capacity = 20.8 ± 1.1% w/w) and pH-responsive release with accelerated liberation under acidic conditions relevant to the tumor/endosomal milieu. In vitro, SF–CS formulations—particularly NP3—showed enhanced cellular uptake and nuclear accumulation of DOX, translating into stronger cytotoxic activity compared with chitosan nanoparticle. Collectively, these results demonstrate that introducing silk as a functional additive furnishes small, charge-tunable nano particles for chemotherapy and related biomedical applications.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 5","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structure Prediction, Bonding Analysis, and Stability of Small Lithium-Nitrogen Clusters LixNy (x + y=6): A Computational Investigation","authors":"Abdolkarim Matroudi,&nbsp;Siamak Noorizadeh","doi":"10.1007/s10876-026-03082-3","DOIUrl":"10.1007/s10876-026-03082-3","url":null,"abstract":"<div><p>This theoretical study provides a comprehensive investigation into the structural and electronic properties of the Li_xN_y (x + y=6) cluster series. Although limited prior studies have explored specific structures, a systematic analysis determining their properties across the entire compositional range has been lacking. Using the CALYPSO method followed by MP2/6-311 + G* optimizations, multiple isomers for each stoichiometry were predicted and energy-ranked. Focusing on the global minimum configurations, the results reveal diverse geometries: 3D for Li6, Li5N, and N6; planar for Li4N2, Li3N3, and Li2N4; and linear for LiN5. Based on binding energies and chemical hardness, N6 and LiN5 emerge as the most stable species. Electronic analyses reveal a clear evolutionary trend. NBO and QTAIM results confirm that Li–N interactions are predominantly ionic, whereas N–N bonds are covalent, with unique non-nuclear attractors found in Li6 and Li4N2. Furthermore, AdNDP and ELF mapping illustrate a transition from multi-center electron delocalization in Li-rich clusters to highly localized covalent bonding in N-rich systems.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 5","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614906","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimization of Boric Acid Content in PU–PLA Electrospun Nanocomposites: A Multifunctional Approach to Mechanical, Thermal, and Bioactive Performance","authors":"İbrahim Erol,&nbsp;İbrahim İsmail,&nbsp;İlyas Uygur,&nbsp;Mecit Aksu,&nbsp;Makhsudjon Tilyabov,&nbsp;Zhamshid Bobozhonov","doi":"10.1007/s10876-026-03087-y","DOIUrl":"10.1007/s10876-026-03087-y","url":null,"abstract":"<div><p>In this study, boric acid (BA)-reinforced polyurethane–polylactic acid (PU–PLA) electrospinning nanocomposites were successfully produced, and their structural, mechanical, thermal, dielectric, surface, moisture transmission, antioxidant, and antimicrobial properties were systematically investigated. The optimized matrix composition was determined to be PU/PLA (9:1, by weight), and BA was added at 1% and 3% by weight. Mechanical analyses showed that the addition of 1% BA increased the tensile strength from 0.892 MPa to 1.87 MPa, whereas the sample containing 3% BA showed a value of 1.20 MPa. Shore A hardness increased from 62 to 66, and density increased from 0.42 g/cm³ to 0.52 g/cm³. Thermal kinetic analysis using the Kissinger method revealed that the activation energy (Ea) was 92.97 kJ/mol for pure PU-PLA, increasing to 107.36 kJ/mol with 1% BA, and reaching 102.05 kJ/mol with 3% BA. Dielectric measurements (1 kHz–1 MHz) showed increased interfacial polarization in samples containing BA, with the highest dielectric response and AC conductivity obtained in the 1% BA sample. Surface analyses showed that the water contact angle was 90.02° for pure PU-PLA, 89.04° for 1% BA, and 88.26° for 3% BA. Water vapor transmission velocity (WVTR) values were determined as 755.9 mg/m²·day for pure PU-PLA, 857.7 mg/m²·day for 1% BA, and 845.1 mg/m²·day for 3% BA. In DPPH analysis, the composite containing 1% BA showed approximately 49% radical scavenging activity at 10 mg/mL, while the pure matrix exhibited approximately 43% inhibition. Antimicrobial tests revealed that the 1% BA sample produced the highest inhibition zones against <i>Staphylococcus aureus</i>,<i> Escherichia coli</i>, and <i>Candida albicans</i> at both 24 and 48 h. Overall, the 1% BA addition provided optimal, balanced performance across mechanical strength, thermal stability, dielectric performance, controlled moisture permeability, antioxidant capacity, and antimicrobial efficacy. The developed nanocomposites are promising for biomedical coatings and active packaging applications.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 5","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614834","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Retraction Note: One Post Biosynthesis of Novel Ternary Nanocomposite ZnO/CuO/Cu2MgO3 for Enhancing Photocatalytic Degradation of Bromocresol Green in Wastewater","authors":"Amina Tabet,&nbsp;Souhaila Meneceur,&nbsp;Salah Eddine Laouini,&nbsp;Chaima Salmi,&nbsp;Hamdi Ali Mohammed,&nbsp;Iman Kir,&nbsp;Gamil Gamal Hasan,&nbsp;Fahad Alharthi,&nbsp;Johar Amin Ahmed Abdullah","doi":"10.1007/s10876-026-03086-z","DOIUrl":"10.1007/s10876-026-03086-z","url":null,"abstract":"","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 5","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614928","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the Feasibility of Hydrogen Boride Nanosheet for Ca-Ion Batteries: A DFT Investigation","authors":"Qamar Abuhassan,&nbsp;Ahmed Aldulaimi,&nbsp;O. S. waleed,&nbsp;Subbulakshmi Ganesan,&nbsp;Kavitha V,&nbsp;Laxmidhar Maharana,&nbsp;Renu Sharma,&nbsp;Khalmurat Iliev,&nbsp;Zukhra Atamuratova,&nbsp;Davronbek Yulchiev,&nbsp;Aseel Smerat","doi":"10.1007/s10876-026-03079-y","DOIUrl":"10.1007/s10876-026-03079-y","url":null,"abstract":"<div><p>One of the recently synthesized two-dimensional nanomaterials is the hydrogen boride monolayer (HBML), which exhibits remarkable electrochemical properties. In this study, first-principles density functional theory (DFT) calculations were employed to investigate the effect of strain on its performance in calcium-ion batteries (CIBs). Key parameters, including Bader charge analysis, open-circuit voltage (OCV), theoretical specific capacity (TSC), and diffusion energy barrier (DEB), were systematically evaluated. The results indicate that the adsorption energy of Ca on HBML is approximately − 2.87 eV, confirming strong and stable binding. In addition, the Ca ion migration energy barrier is found to be around 0.28 eV, suggesting favorable ion mobility. The calculated TSC of HBML for Ca adsorption is 988.33 mAh g⁻¹, highlighting its excellent potential for energy storage applications. Overall, HBML demonstrates promising characteristics as an anode material for CIBs, including relatively low OCV, low diffusion barrier, and high specific capacity, which together contribute to its efficient charge/discharge behavior and potential long cycle life. The findings further suggest that, under applied strain, HBML can serve as a highly promising anode nanomaterial for calcium-ion batteries.</p></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 5","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614132","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical Investigation of the Magnetic and Magnetocaloric Properties of a Generic Mixed-Spin (3/2, 2) Ising Model on a Star-of-David Lattice","authors":"M. Jerrari,&nbsp;R. Masrour","doi":"10.1007/s10876-026-03078-z","DOIUrl":"10.1007/s10876-026-03078-z","url":null,"abstract":"<div><p>Monte Carlo study of the magnetic and magnetocaloric behavior of a mixed-spin (S = 3/2, σ = 2) Ising model on a Star-of-David monolayer lattice. The influence of the lattice size NL and the reduced crystal-field d on the total magnetization, magnetic susceptibility, and hysteresis behavior of the system is investigated. The effects of NL and the reduced external magnetic field h/Jsσ on specific heat and magnetic entropy changes are analyzed. The results show that a higher h/Jsσ leads to an increase in the maximum magnetic entropy change -ΔS_max. Additionally, a maximum of -ΔS_max = 0.0071 is obtained for a reduced magnetic field h/Jsσ = 1. Finally, the relative cooling power (RCP) is evaluated by increasing values of the h/Jsσ from 0.7 to 1 and reaching a value of about RCP = 0.0768.</p></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 5","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Reaction of the Saccharinate (sac)-bridged Triosmium [Os3(CO)10(µ-H)(µ-N, O-sac)] with Ph3PSe: Synthesis, Crystal and Electronic Structures of the Two Isomers of [Os3(CO)6(µ-H)(PPh3)2(µ-N, O-sac)(µ3-Se)2]","authors":"Md. Masud Rana,&nbsp;Mithun Chandra Sarker,&nbsp;Vladimir N. Nesterov,&nbsp;German E. Pieslinger,&nbsp;Shishir Ghosh","doi":"10.1007/s10876-026-03080-5","DOIUrl":"10.1007/s10876-026-03080-5","url":null,"abstract":"<div><p>Treatment of [Os₃(CO)₁₀(µ-H)(µ-N, O-sac)] (<i>sac</i> = saccharinate) with triphenylphosphine selenide (Ph₃PSe) in boiling toluene (110 °C) furnishes the selenido-capped triosmium cluster [Os₃(CO)₆(µ-H)(PPh₃)₂(µ-N, O-sac)(µ₃-Se)₂] (<b>1</b>) in low yield (21%). Cluster <b>1</b> possesses two capping selenido and two PPh₃ ligands, as confirmed by the crystal structure determined using single-crystal XRD analysis. It crystallizes in the P-1 triclinic system with two crystallographically independent molecules in the asymmetric unit, representing isomeric forms of <b>1</b>, which is also observed in solution. DFT calculations have been performed to confirm the bonding in both these isomers (<b>1a</b> and <b>1b</b>) and to determine their relative energies.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 5","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614054","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sc-Induced Modulation of Structural Distortion, Chemical Stability Trade-Off, and Nonlinear Optical Response in X12Y12 (X = B, Al, C, Si, Ge, Li, Zn, Cd, Pb, Sb, Bi, Cu; Y = N, P, O, F, Cl) Nanocages: a DFT Perspective","authors":"Jian Zhang,&nbsp;Jing Liu,&nbsp;Shuangtao Pan","doi":"10.1007/s10876-026-03081-4","DOIUrl":"10.1007/s10876-026-03081-4","url":null,"abstract":"<div><p>The impact of single scandium atom substitution doping on the structural, electronic, and nonlinear optical properties of 13 compositionally diverse X₁₂Y₁₂ nanocages were systematically investigated using density functional theory. Sc doping induces significant local structural distortions in the high-symmetry pristine cage architectures, quantified through changes in bond lengths (up to 0.51 <i>Å</i> elongation) and bond angles (up to 22.47° deviation), with the most pronounced effects observed in non-metallic clusters including B₁₂P₁₂, B₁₂N₁₂, and C₂₄. Comprehensive electronic descriptor analysis reveals that Sc doping universally enhances electron-donating capacity via reduced ionization potential (average reduction of 3.1 <i>eV</i> across all systems), but generally reduces kinetic stability (higher chemical reactivity), as evidenced by significant narrowing of the HOMO-LUMO gap (<i>E</i>_<i>g</i>) and decreased chemical hardness (<i>η</i>) for 11 of 13 systems, while all Sc substitution reactions are thermodynamically feasible with negative substitution energies. Notable exceptions to this destabilization trend include C₂₃Sc (slightly increased <i>E</i>_<i>g</i><i>/η</i>) and Ge₁₁ScC₁₂ (unchanged <i>E</i>_<i>g</i><i>/η</i>), which exhibit robust structural resilience against dopant-induced perturbation. Sc substitution breaks the centrosymmetry of all pristine clusters, generating substantial electric dipole moments (<i>µ</i>, 1.2 ~ 8.7 <i>D</i>) and altering molecular electrostatic potential distributions, with Sc acting as either a positive electron-deficient or negative/neutral electron-rich potential center depending on host lattice electronegativity. Crucially, while the effect on linear polarizability (<i>α</i>) is system-dependent (ranging from 87% reduction to 372% enhancement), Sc doping universally and dramatically enhances the static first hyperpolarizability (<i>β</i>_<i>0</i>) by 3 ~ 6 orders of magnitude for all investigated nanocages. Exceptionally high <i>β</i>_<i>0</i> values exceeding 100,000 <i>a.u.</i> are achieved in seven systems. This extraordinary second-order NLO response enhancement is quantitatively attributed to the synergistic effects of reduced transition energy (<i>ΔE</i>, dominant contribution, 60 ~ 85% of <i>β</i>_<i>0</i> variation), increased dipole moment difference between ground and excited states (<i>Δµ</i>, 10 ~ 25% contribution), and enhanced oscillator strength (<i>f</i>_<i>0</i>, 5 ~ 15% contribution). The findings establish single-atom Sc doping as a highly potent strategy for engineering X₁₂Y₁₂ nanocages with tailored high-performance NLO properties for advanced optoelectronic and photonic applications, despite the associated trade-off in kinetic stability for most compositions.</p></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 5","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148614043","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Microwave-Synthesized Manganese Doped Carbon Dots as Efficient CO2 Sensors: A Synergistic Experimental-Theoretical Approach","authors":"Jyoti R,&nbsp; Nihal,&nbsp;B. C. Choudhary,&nbsp;Ramesh K. Sharma,&nbsp;Isobel E. Wood,&nbsp;Martin J. Taylor,&nbsp;Timothy J. Prior","doi":"10.1007/s10876-026-03056-5","DOIUrl":"10.1007/s10876-026-03056-5","url":null,"abstract":"<div><p>The rising concentration of atmospheric CO₂ poses significant environmental and health concerns, prompting the urgent development of cost-effective and sensitive gas sensing materials. In this study, carbon dots (CDs) and manganese-doped carbon dots (Mn-CDs) were synthesized via a rapid microwave-assisted approach. Structural and morphological characterization using Fourier-transform Infrared spectroscopy (FTIR), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), and nitrogen physisorption (BET) confirmed the formation of porous carbonaceous materials with tuneable surface chemistry. Gas sensing performance was evaluated over a concentration range of 200–1000 ppm CO₂. The response for pristine CD came out to be 16%, 20%, 31%, 35% and 58% for 200, 400, 600, 800 and 1000 ppm, respectively. With addition of Mn on the CD (3.99 wt%), the sensing response enhances to 18%, 28%, 37% 46% and 77% for 200, 400, 600, 800 and 1000 ppm, respectively. The Mn-CD demonstrated an enhanced response, reaching up to 77% at 1000 ppm, compared to the modest response (58%) observed for undoped CDs, an increase in response by 33%. This improvement is attributed to the synergistic effects of increased porosity, enriched active surface sites, and modified electronic properties introduced by Mn incorporation. Theoretical analysis based on Density Functional Theory (DFT) further validated the experimental findings, revealing consistent trends in electronic structure modifications and adsorption behaviour due to Mn doping. These findings underscore the potential of Mn-doped carbon dots as efficient, low-cost and scalable materials for CO₂ detection across a range of gas concentrations.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 5","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10876-026-03056-5.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148466338","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}