Journal of Cluster Science最新文献

{"title":"Cinnamon–black Pepper Oil-loaded Nanoemulsion: Enhanced Transdermal Delivery for Wound Healing and Breast Cancer Therapy","authors":"Mohd Faiyaz Khan,&nbsp;Niyaz Ahmad,&nbsp;Khalid Ansari,&nbsp;Md Afroz Bakht,&nbsp;Sadaf Farooqui,&nbsp;Sarfaraz Ahmad","doi":"10.1007/s10876-026-03025-y","DOIUrl":"10.1007/s10876-026-03025-y","url":null,"abstract":"<div><h3>Aim of the Study</h3><p>To design and comprehensively assess a nanoemulsion formulation containing combined cinnamon and black pepper oils (CBPO-NE) with enhanced transdermal delivery, and to assess its comparative effects on wound healing, anti-inflammatory activity, skin irritation, and anticancer potential.</p><h3>Materials and Methods</h3><p>Cinnamon and black pepper oils (as the oil phase), Tween-80 was chosen as the surfactant and PEG-400 as the co-surfactant due to their favorable solubility profiles and compatibility with the formulation components and the largest nanoemulsion (NE) region. CBPO-NE was prepared using method of aqueous micro titration combined with ultrasonication. The formulation was further optimized using a six-factor, four-level central composite design. The independent variables included the percentages of oil 1, oil 2, and Smix, along with ultrasonication-time (minutes), %ultrasonication-intensity, and temperature: °C, to determine the optimal nanoemulsion formulation.</p><h3>Results</h3><p>The optimized nanoemulsion (NE) was prepared using the following parameters: Oil 1 (0.5%), Oil 2 (0.5%), 10% Smix, ultrasonication-time (five-minutes), ultrasonication-intensity (30%), and temperature (25 °C). Based on experimental data, the optimized CBPO-NE exhibited a globule-diameter of 81.65 ± 5.34 nm, % transmittance of 96.58 ± 5.01%, and a PDI of 0.293 ± 0.0007. SEM analysis shown smooth, spherical globules. Additional characterization showed a zeta potential of − 7.83 ± 0.363mV, refractive index of 1.710 ± 0.04, viscosity of 38 ± 6 cP, pH of 6.65 ± 0.10, and drug content of 98.23 ± 0.61%. The optimized CBPO-NE, formulated with Tween-80 and PEG-400, demonstrated potential for enhanced transdermal delivery of CBPO. Topical application promoted faster wound closure, reduced edema, and exhibited anti-inflammatory effects comparable to fusidic acid, with no inflammatory-cell infiltration. Patch tests in Wistar rats showed only mild, transient erythema, confirming dermal safety. In MCF-7 cells, CBPO-NE induced dose- and time-dependent cytotoxicity, primarily via apoptosis.</p><h3>Conclusion</h3><p>The optimized CBPO-NE is a safe, effective, and promising candidate for topical wound healing, anti-inflammatory therapy, and potential anticancer applications, supporting further preclinical and clinical evaluation.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><img></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 3","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148009097","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":"Phytochemical-Assisted Green Synthesis of CdS Quantum Dots for Dual Anticancer and Photocatalytic Applications","authors":"Komal V. R. Jarhad,&nbsp;Aniket A. Pawanoji,&nbsp;Pranali S. Parab,&nbsp;Amol S. Pawar","doi":"10.1007/s10876-026-03035-w","DOIUrl":"10.1007/s10876-026-03035-w","url":null,"abstract":"<div><p>The convergence of sustainable chemistry and nanotechnology offers transformative potential for addressing challenges in both healthcare and environmental remediation. In this study, we report a phytochemical-directed green synthesis of Cadmium Sulfide Quantum Dots (CdS-QDs) using <i>Capsicum annuum</i> (red chili, CdS-RC) and <i>Piper nigrum</i> (black pepper, CdS-BP) extracts as distinct biogenic capping systems. This one-pot, ambient-temperature approach enables the formation of ultra-small, polydispersed QDs (2–8 nm), as confirmed by High-Resolution Transmission Electron Microscopy (HRTEM) and X-ray Diffraction (XRD), indicating crystalline structure and quantum confinement. Optical analysis reveals direct band gaps of 2.97 eV (CdS-RC) and 2.92 eV (CdS-BP), supporting visible-light activity. The phytochemical-functionalized QDs exhibit broad-spectrum antibacterial activity, strong antioxidant behavior, and excellent hemocompatibility (&lt; 5% hemolysis), along with significant in vitro anticancer activity against MCF-7 breast cancer cells (IC₅₀ ≈ 50 µM), comparable to cisplatin (<i>p</i> &gt; 0.05). Importantly, the same surface-functionalized nanostructures demonstrate enhanced photocatalytic degradation of methylene blue under natural sunlight. This dual performance is governed by phytochemical-mediated surface engineering, which modulates both biological interactions and charge transfer processes. Overall, this work establishes a comparative, spice-derived CdS QD platform, where distinct phytochemical environments dictate structure-property-function relationships, enabling simultaneous exploration of biomedical and environmental applications through a unified material design strategy.</p><h3>Graphical Abstract</h3><p> Mechanism of Anticancer and Photocatalytic degradation using spices modified CdS QDs</p><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 3","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148008766","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":"Sulfuric Acid-methansulfonic Acid-water Cluster Formation Promoting Aerosol Nucleation: Atmospheric Impact","authors":"Oumarou Oussoumanou,&nbsp;Olivier Holtomo,&nbsp;Anne Justine Etindélé,&nbsp;Ousmanou Motapon","doi":"10.1007/s10876-026-03032-z","DOIUrl":"10.1007/s10876-026-03032-z","url":null,"abstract":"<div><p>Given the significant climatic role of sulfuric acid (SA) and methanesulfonic acid (MSA), this work examines the hydration-driven formation of ternary MSA(SA)(W)_{<i>n</i>=1–10} clusters <i>via</i> DFT (M06-2X, X3LYP, APF-D, PW6B95 combined with Def2-TZVP). We report structures, Boltzmann populations, binding energies and binding free energies (ΔE, ΔG), and binding energies per-water moleculs (ΔE/W, ΔG/W). While clusters of size <i>n</i> = 7–10 are inherently stable, their atmospheric equilibrium concentrations are low. The MSA(SA)(W)₄ cluster is an exception, with a concentration of ~ 10³ molecules/cm³ and a low evaporation rate. Clusters of size <i>n</i> = 4,7,8 exhibit slow evaporation ( &lt; ~ 10⁵ s⁻¹), suggesting extended atmospheric lifetimes. All DFT methods yield consistent trends, with M06-2X closest to PW91/6-311 + + G(3df,3pd) reference values. Cluster concentrations are sensitive to relative humidity (20, 50, and 100%). SA/MSA evaporation is minimal versus water loss. We assess the net climatic effect by quantifying cluster radiative forcing and Rayleigh scattering intensities.</p></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 3","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148008755","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":"Quality by Design Manoeuvred Cabazitaxel-Loaded Polycaprolactone Nanoparticles for Management of Melanoma: Development, Optimization, In Silico Modeling and In Vitro Studies","authors":"Suraj Wagh,&nbsp;Paras Famta,&nbsp;Saurabh Shah,&nbsp;Ganesh Vambhurkar,&nbsp;Rahul Kumar,&nbsp;Anamika Sharma,&nbsp;Giriraj Pandey,&nbsp;Gurpreet Singh,&nbsp;Pooja Khairnar,&nbsp;Anupama Sikder,&nbsp;Abhishek Sharma,&nbsp;Swapnil Shinde,&nbsp;Chandan Pandia,&nbsp;Bishal Samadder,&nbsp;Nitin Pal Kalia,&nbsp;Saurabh Srivastava","doi":"10.1007/s10876-026-03026-x","DOIUrl":"10.1007/s10876-026-03026-x","url":null,"abstract":"<div><p>Melanoma is an aggressive malignancy with a five-year survival probability of under 50% in stage 4. Conventional chemotherapeutics, such as Dacarbazine, show an objective response rate of ~ 20%. Cabazitaxel (CBZ), a second-generation taxane, has demonstrated the ability to resist PI3K/Akt and P-gp-mediated resistance, thereby showing high potential for therapeutic response. However, the problems associated with delivery and pharmacokinetics, such as high lipophilicity and molecular weight, limit aqueous solubility and ultimately pharmacokinetics. To address these limitations, CBZ-loaded polycaprolactone nanoparticles (CBZ NP) were prepared using the anti-solvent addition method and optimized by a Central Composite Design (CCD) approach. CBZ NP exhibited a mean size of 170.2 ± 3.12 nm, PDI of 0.166 ± 0.01 using DLS and showed spherical morphology in TEM. Nuclear and acridine orange/ethidium bromide staining performed on B16-F10 cells revealed induction of apoptosis (<i>p</i> &lt; 0.001). Cell cycle revealed CBZ and CBZ NP-induced G2/M phase arrest. Scratch, 3D migration, and clonogenic assay demonstrated immense potential as an adjuvant chemotherapeutic platform. 3D spheroid model treated with CBZ NP exhibited a marked reduction in spheroid diameter, accompanied by a 3.89-fold enhancement in cellular uptake relative to free CBZ. HET-CAM assay verified the anti-angiogenic efficacy of the formulation. In silico docking studies showed strong binding affinity for Caspase-3, Bcl-2 and VEGFR-2. Furthermore, western blotting and immunocytochemistry showed an overexpression of caspase-3 and a downregulation of Bcl-2, representing significant apoptosis in the CBZ NP-treated group. Consequently, CBZ NP offered improved delivery and enhanced therapeutic efficacy, highlighting their potential for effective melanoma management.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 3","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148008757","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":"Sustainable Sunflower Extract Derived NiV2O6 Nanoparticles For Environmental Remediation And Forensic Application","authors":"S Varun,&nbsp;Venkatesh Gowda G R,&nbsp;Gagana G R,&nbsp;D M Gurudatt,&nbsp;T. K Chaitra,&nbsp;Poornima H Hiremat,&nbsp;K. B Naveen,&nbsp;N Srikantamurthy,&nbsp;R Harini,&nbsp;G Nagaraju","doi":"10.1007/s10876-026-03031-0","DOIUrl":"10.1007/s10876-026-03031-0","url":null,"abstract":"<div><p>In this work, NiV₂O₆ (NV) nanoparticles have been synthesized via a green, environmentally sustainable combustion route using powdered sunflower seeds as a natural fuel. This environmentally friendly method does not require hazardous reductants and high-energy chemical reactions and is consistent with the principles of green chemistry. XRD, FTIR, UV–DRS, SEM, TEM, PL, and XPS approaches were applied in the detailed characterization of the structural, optical, and morphological characteristics of the synthesized nanoparticles. XRD demonstrated that a well-crystallized orthorhombic NiV₂O₆ phase with nanoscale crystallite size was formed, and FTIR confirmed its characteristic Ni–O and V–O vibration bands. UV–DRS results showed strong visible light absorption with a band gap of 2.72 eV. Agglomerated nanostructured sheets with homogeneous elemental distribution and polycrystallinity were proved by SEM–EDX and TEM studies. PL and XPS investigations were indicative of surface defects, oxygen vacancies, and stable oxidation states, which could effectively support charge separation. The photocatalytic performance of NV nanoparticles regarding the degradation of Rose Bengal dye under visible light was analyzed. The highest degradation efficiency (89%) of the optimized NV (1:1) composition was due to its smaller crystallite size, less electron–hole recombination, and enhanced ROS generation. The degradation mechanism was described by systematic characterization of the effects of catalyst dosage, dye concentration, pH, and scavengers. The photodegraded water was used for fenugreek seed germination as it showed no phytotoxicity after treatment, which proved the suitability for safe agricultural reuse. NV nanoparticles were also successfully employed as fluorescent dusting agents for latent fingerprint development on non-porous surfaces, yielding clear ridge patterns under UV illumination. This work provides a versatile and sustainable synthesis for NV nanomaterial for environmental remediation, agricultural sustainability, and forensics.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 3","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148008756","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":"Recent Progress in the Synthesis of Carbon Dots and Their Multifunctional Protective Applications","authors":"Tong Huang,&nbsp;Yankai Li,&nbsp;Xuzhou Lv,&nbsp;Shuping Zhang","doi":"10.1007/s10876-026-02998-0","DOIUrl":"10.1007/s10876-026-02998-0","url":null,"abstract":"<div><p>Carbon dots (CDs), as an emerging class of carbon-based nanomaterials, have attracted extensive attention owing to their tunable surface chemistry, strong photoluminescence, high stability, and excellent biocompatibility. Unlike conventional semiconductor quantum dots, whose properties are primarily determined by rigid crystal lattices, the key characteristics of CDs are mainly established during the synthesis process; the choice of precursors, reaction conditions, and post-synthetic treatments can directly influence their particle size, emission behavior, and surface states. At present, CDs have demonstrated broad application potential across multiple fields. In information security, they have been exploited for the construction of unclonable physical anti-counterfeiting tags. In the energy and environmental sectors, CDs can be employed in the development of efficient photothermal and thermoelectric devices, as well as for pollutant monitoring and photocatalytic degradation. In biomedicine, as a major application area, CDs have enabled diversified developments ranging from cellular imaging and biosensing to the regulation of plant growth. This review systematically summarizes recent advances in the synthesis of CDs, provides an in-depth analysis of various controllable preparation methods, and discusses their multifunctional protective roles in antioxidant, antibacterial, and photoprotective applications.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 3","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147938853","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":"Molecular Inclusion of ‘Brick Dust Molecule-Lenvatinib’ in Hydroxypropyl β-Cyclodextrin: Insights into Physicochemical, In Silico, and In Vitro Evaluations","authors":"Nandkishor Rajankar,&nbsp;Ankaj Kumar,&nbsp;Saumya Ranjan Badajena,&nbsp;Purusottam Mohapatra,&nbsp;Arvind Gulbake","doi":"10.1007/s10876-026-03027-w","DOIUrl":"10.1007/s10876-026-03027-w","url":null,"abstract":"<div><p>Lenvatinib (LNVT), a brick dust molecule, has shown promising results in treating a range of cancers. Nonetheless, its effectiveness is limited by its poor solubility and low bioavailability. In this study, we fabricated the inclusion complex of LNVT with 2-hydroxypropyl-β-cyclodextrin (LNVT-HPCD IC) to enhance the physicochemical and therapeutic potential of LNVT. The developed inclusion complex was characterized through UV spectroscopy, FT-IR, SEM, DSC, and PXRD studies. ¹H NMR of the inclusion complex showed a significant change in the chemical shift values of the proton of LNVT when compared to the PM. Findings from the ITC revealed the binding affinity between LNVT and 2-hydroxypropyl-β-cyclodextrin (HPCD). An in silico study showed a high negative binding energy of LNVT for both β-cyclodextrin and HPCD. The phase solubility and Job’s plot demonstrated 1:1 stoichiometry between LNVT and HPCD. The aqueous solubility revealed approximately 13.74-fold greater solubility when compared to free LNVT. Furthermore, both in silico and in vitro approaches were used to evaluate the therapeutic activity of LNVT and its complex in the PA-1 ovarian teratocarcinoma cell line. MTT assay demonstrated higher cytotoxicity in PA-1 ovarian cancer cells from the LNVT-HPCD IC-treated group compared to the free LNVT solution. Nonetheless, microscopy imaging, DAPI staining and western blotting results of PARP-cleavage further confirmed the cytotoxic and apoptosis inducing potential of LNVT-HPCD IC compared to free LNVT in ovarian cancer cells. In a nutshell, the inclusion complex of LNVT with HPCD is an effective approach to overcoming the pitfalls associated with the free LNVT. </p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 3","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147938855","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":"Fluorescence-Active Carbon-Coated Yb(OH)3 Nanostructures: Integrating Biomedical Imaging and Cancer Therapy","authors":"Adnan Saifullah,&nbsp;Syed Mujtaba ul Hassan,&nbsp;Ahmat Khurshid,&nbsp;Saba Naz,&nbsp;Mohd Cairul Iqbal Mohd Amin,&nbsp;Muhammad Rizwan Tariq","doi":"10.1007/s10876-026-03034-x","DOIUrl":"10.1007/s10876-026-03034-x","url":null,"abstract":"<div><p>Lanthanide-enabled nanomaterials with tunable fluorescence are promising for cancer theragnostics. Fluorescence-active, carbon-coated amorphous Yb(OH)₃ nanoparticles with Eu³⁺ or Dy³⁺ ions incorporation were synthesized and evaluated for optical imaging, X-ray contrast enhancement, pH-responsive drug delivery, and Photodynamic therapy within a single theragnostic platform. These nanoparticles were uniform in size (70–88 nm), and showed hydrodynamic diameters ranging from 133 to 182 nm within enhanced permeability and retention effect. Photoluminescence spectra revealed broad emissions from 287 to 466 nm, with Dy³⁺ and Eu³⁺ incorporation enhancing visible fluorescence. Drug loading studies with curcumin achieved high loading capacities (LC ~ 32–35%) and pH-responsive release, with ~ 50% release at pH 5.5 vs. ~20% at pH 7.4 after 24 h. MTT assays performed using HEp-2 C cancer cell lines confirmed the high biocompatibility of unloaded carbon-coated nanostructures and the strong anticancer activity of curcumin-loaded nanoparticles. Upon 405 nm light irradiation, curcumin-loaded samples reduced the cell viability of HEp-2 C cells to ~ 40%, showing photodynamic therapy potential. This enhanced photodynamic effect was further supported by intracellular reactive oxygen species analysis, which revealed a clear light dose-dependent increase in reactive oxygen species generation for all curcumin-containing formulations. CT imaging demonstrated concentration-dependent X-ray attenuation, with the carbon-coated Dy-enabled sample showing ~ 24.1HU/mg/mL at 80 kV. These findings demonstrate the potential of Yb(OH)₃ nanostructures as fluorescence-active, pH-responsive, drug-delivering, Photodynamic therapy agents and imaging-capable nanoplatforms.</p></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 3","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147938409","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":"Optoelectronic Properties of Benzo[1,2-b:4,5-b′]dithiophene Derivatives Decorated with Tube-like W2@Ag17 Cluster","authors":"Tran Huynh Hoang Loc,&nbsp;Nguyen Thi Bao Trang,&nbsp;Nguyen Vo Anh Duy,&nbsp;Minh Triet Dang,&nbsp;Pham Vu Nhat","doi":"10.1007/s10876-026-03030-1","DOIUrl":"10.1007/s10876-026-03030-1","url":null,"abstract":"<div><p>Tuning the optoelectronic response of π-conjugated building blocks is central to the design of next generation organic optoelectronic and nonlinear optical (NLO) materials, yet achieving robust and predictable modulation beyond conventional donor–acceptor substitution remains challenging. Metal nanoclusters offer an alternative route as electronically active modifiers; however, the structure–property relationships are often elusive, and tubular motifs are not typically preferred for small pure Ag_n​ clusters (up to Ag₂₀​). Here, density-functional approaches combined with NEGF-based transport simulations are used to assess whether a doubly doped, tube-like W₂@Ag₁₇​ nanocluster can act as an efficient modulating agent for benzo[1,2-b:4,5-b′]dithiophene (BDT) derivatives. We identify a triple-ring cylindrical lowest-energy structure among the explored isomers for W₂@Ag₁₇​, in which a vertical W₂​ dimer is encapsulated by an Ag₁₇ antiprismatic framework, and show that W₂​ doping substantially enhances cluster stability. Adsorption of BDT derivatives on this surface is thermodynamically favorable and induces pronounced electronic and optical reconfiguration, including a reduced frontier orbital gap and red-shifted absorption. Importantly, the NLO response of the BDT derivatives is strongly amplified upon cluster assembly. Transport analyses further reveal that W₂@Ag₁₇​ functionalization introduces additional transmission channels near the Fermi level and enhances conductivity in a morphology-dependent manner, with a more notable improvement for the BDT-B junction than for BDT-A. Overall, the results suggest tube-like W₂@Ag₁₇​ as a viable nanocluster modifier to concurrently tune optical nonlinearity and charge transport in π-conjugated BDT systems.</p></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 3","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147938009","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":"A DFT Assessment of PdxMoy (x + y = 4) Nanoclusters: Structures, Stabilities, Electronic Properties and HCOOH Adsorption","authors":"Faisal A. Al-Odail,&nbsp;SK Safdar Hossain","doi":"10.1007/s10876-026-03033-y","DOIUrl":"10.1007/s10876-026-03033-y","url":null,"abstract":"<div><p>Structures, stabilities, electronic properties and HCOOH adsorption of Pd_<i>x</i>Mo_<i>y</i> (<i>x</i> + <i>y</i> = 4) nanoclusters have been assessed by DFT calculations. Various possible configurations of the clusters have been optimized to identify the ground state geometry for each system. Pd₄ and Pd₃Mo clusters have been found to be more stable than their neighbouring tetramers, and the reactivity of the Pd₄ cluster can be enhanced by alloying with Mo. The analysis of the electronic properties of the tetramers has shown their tendency towards accepting electrons. It has also revealed that Pd atoms acquire negative charge indicative of a charge transfer from Mo to Pd atoms within the clusters. A preliminary assessment of the interactions and stabilities of the Pd_<i>x</i>Mo_<i>y</i> tetramers on graphene support has also been performed. The results suggest that the Pd₃Mo cluster bind more strongly to the graphene support as compared to the other tetramers. In addition, the use of the graphene support promotes the reactivities of the Pd_<i>x</i>Mo_<i>y</i> clusters. The results have also indicated that HCOOH molecule prefers to adsorb at Mo atoms on the Pd₃Mo and PdMo₃ clusters, while the Pd site is more preferred on the Pd₂Mo₂ tetramer. The evaluation of formic acid oxidation (FAO) mechanism on the Pd₂Mo₂ cluster has revealed that the direct formate pathway is energetically more favourable than the corresponding carboxyl pathway. Additionally, the direct pathway of the reaction is found to be easier than the indirect pathway.</p></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 3","pages":""},"PeriodicalIF":3.6,"publicationDate":"2026-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830156","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}