Journal of Nanoparticle Research最新文献

{"title":"Designing of Ag/CdSe/g-C3N4 nanocomposite for CO2 conversion and dye degradation: insight into the mechanism","authors":"Zubair Ali,&nbsp;Iltaf Khan,&nbsp;Chunjuan Wang,&nbsp;Farman Ali,&nbsp;Laiba Mujahid,&nbsp;Saeed Zaman,&nbsp;Umar Arif,&nbsp;Xiaohu Chen,&nbsp;Nisar Ali","doi":"10.1007/s11051-026-06687-x","DOIUrl":"10.1007/s11051-026-06687-x","url":null,"abstract":"<div><p>Dyes represent a major class of water pollutants worldwide, posing significant threats to aquatic ecosystems and the environment due to their discharge into industrial wastewater without treatment. Thus, before releasing organic colors and their derivatives into rivers, they must be degraded using heterogeneous photocatalysts. Similarly, burning fossil fuels releases massive amounts of CO₂ into the atmosphere, exacerbating global warming and environmental devastation. Herein, we report the design and fabrication of Ag/CdSe/g-C₃N₄ (i.e., Ag/CdSe/CN) as a highly efficient photocatalyst for the degradation of Toluidine Blue dye and CO₂ conversion to value-added products. X-ray diffraction analysis confirmed the crystalline nature of the as-synthesized photocatalyst. SEM and TEM analysis revealed that Ag and CdSe nanoparticles are uniformly dispersed on the surface of a 2D sheet-like structure for CN. The photocatalytic performance of the photocatalysts was explored at different parameters such as dye and photocatalyst doses, pH, and time. The as-fabricated Ag/CdSe/CN photocatalyst revealed exceptional performance for Toluidine Blue dye degradation under visible light irradiation, with a notable 92.3% degradation at pH 13, which is remarkably higher than those of the CdSe/CN, CdSe, and CN photocatalysts. Additionally, the Ag/CdSe/CN photocatalyst revealed outstanding performance for visible light catalytic CO₂ conversion to CH₄ (i.e., 9 μmol g⁻¹ h⁻¹) and CO (28 μmol g⁻¹ h⁻¹), in comparison to the reference samples. This work will provide a new route for the design and fabrication of highly efficient photocatalysts for environmental applications.</p><h3>Graphical abstract</h3><p>Graphical abstract showing the design of Ag/CdSe/g-C₃N₄ nanocomposite for CO₂ conversion and dye degradation</p>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"28 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148323841","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Facile synthesis of dual-emission carbon dots and fabrication of Poly(vinyl alcohol)/Alginate/carbon dots films for selective fluorescence detection and smartphone-assisted monitoring of ({{NO}}_{2}^{-}) and Fe3+ in water","authors":"Nguyen Ba Hung,&nbsp;Duong Duy Son,&nbsp;Le Thu Phuong,&nbsp;Vu Tan Phat,&nbsp;Do Anh Viet,&nbsp;Tran Thi Bich Lan,&nbsp;Luu Thi Van,&nbsp;Ban Dieu Linh,&nbsp;Nguyen Tri Nghia,&nbsp;Nguyen Minh Hoang","doi":"10.1007/s11051-026-06701-2","DOIUrl":"10.1007/s11051-026-06701-2","url":null,"abstract":"<div><p>Carbon dots (CDs) have emerged as promising fluorescent probes for environmental monitoring; however, most reported systems rely on single-emission responses and solution-phase operation, limiting their discriminative capability and practical deployability. Herein, dual-emission CDs with characteristic emission peaks at 420 nm and 520 nm were synthesized and integrated into a flexible PVA/alginate composite film for simultaneous, selective solid-state detection of nitrite (<span>({{NO}}_{2}^{-})</span>) and ferric ions (Fe³⁺) in water. The CDs exhibited excellent linearity with low detection limits of 0.12 ppm (2.61 µM) for <span>({{NO}}_{2}^{-})</span> and 0.17 ppm (3.04 µM) for Fe³⁺, both well below the WHO drinking water guideline. The PVA/alginate matrix provided strong CD confinement with good optical stability across a wide pH range, and intrinsic ion-gating selectivity that effectively prevents Fe³⁺ from penetrating the film interior. Owing to the high and uniform fluorescence of the composite film, concentration-dependent changes upon <span>({{NO}}_{2}^{-})</span> exposure can be directly visualized by the naked eye and quantitatively evaluated through smartphone-assisted RGB image analysis, generating linear calibration curves with coefficients of determination exceeding 0.93. These findings demonstrate that the PVA/Alg/CDs film offers a stable and portable solid-state platform for on-site water quality monitoring, bridging the gap between laboratory-based fluorescence sensing and practical environmental detection.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"28 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148323962","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Polarization stability and nanoscale ferroelectric switching in self-assembled PVDF nanodots on glass substrate after poling","authors":"Shalini Selvam,&nbsp;Suganthi Muthusamy,&nbsp;M. Perumal,&nbsp;Suvitha A.,&nbsp;M. S. Ravisankar,&nbsp;V. Balasubramani,&nbsp;J. Venkatamuthukumar","doi":"10.1007/s11051-026-06694-y","DOIUrl":"10.1007/s11051-026-06694-y","url":null,"abstract":"<div><p>The relaxation behavior of self-assembled polyvinylidene fluoride (PVDF) nanodots on a 220-nm-thick glass substrate after electrical poling was systematically investigated using piezo response force microscopy (PFM). Time-dependent evolution of − 10 V (UP) and + 10 V (DOWN) polarized domains in a PVDF film kept at room temperature revealed the destabilization of already established polarized ferroelectric domains. Following UP and DOWN poling of the PVDF films, the self-polarization effect first produces a uniform UP polarization. UP-polarized domains start to form during the next 2.40 h of relaxation, reflecting a slow shift in the material’s vertical piezoelectric response. Electrical polling under ± 10 V biases induced a clear 180° phase contrast, confirming reversible ferroelectric polarization switching, with coercive voltages of − 0.5 to 2.3 V and strong piezoelectric coupling with a maximum local d₃₃ value of ~ 6.65 pm/V. Furthermore, hysteresis loops, butterfly curves, and surface potential measurements revealed significant time-dependent polarization changes associated with ferroelectric domain relaxation and dipole reorientation in the interconnected PVDF nanodots. The temporal evolution of polarization was successfully analyzed using a stretched exponential model, providing insight into relaxation kinetics and polarization stability. These findings highlight the potential of the 6000 rpm PVDF nanodots films for advanced ferroelectric, shape memory, and flexible electronic applications.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"28 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148323961","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-temperature behavior of aluminum core–shell nanoparticles with metal or nonmetal coatings: a molecular dynamics study","authors":"Han Zhang,&nbsp;Hongbo Liu,&nbsp;Han Hu,&nbsp;Shijia Yu,&nbsp;Aojie Li,&nbsp;Yi Liu","doi":"10.1007/s11051-026-06697-9","DOIUrl":"10.1007/s11051-026-06697-9","url":null,"abstract":"<div><p>The effects of carbon (C), magnesium (Mg), and aluminum oxide (Al₂O₃) coatings on the thermal stability, oxidation, and ignition behavior of aluminum core–shell nanoparticles were investigated using reactive molecular dynamics (ReaxFF-MD) simulations. Models consisting of a 6 nm Al core and a 1 nm coating were subjected to three types of simulations: thermal stability from 300 to 1300 K, isothermal oxidation at 800 K, and temperature-programmed ignition from 300 to 2700 K. Analyses included lattice structure, bond evolution, atomic diffusion, potential energy, and morphological changes. Among the three coatings, Al₂O₃ exhibited the best thermal and oxidation stability, acting as a dense inert barrier. Carbon coatings provided strong protection due to their high inertness and the formation of interfacial Al–C bonds. However, during isothermal oxidation at 800 K, the carbon shell shrank, inducing lattice distortion in the Al core and reducing its face-centered cubic (FCC) fraction. In contrast, Mg coatings failed rapidly at moderate to high temperatures because of their low melting and ignition points and high reactivity. Ignition simulations further revealed that Mg coatings lowered the ignition temperature and accelerated combustion, while Al₂O₃ delayed ignition. Carbon coatings produced the longest ignition delay and the mildest combustion. Collectively, these results establish an atomic‑scale structure–performance relationship for coated aluminum nanoparticles, providing guidance for designing core–shell fuels in high-performance propellants.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"28 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148323693","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Graphene oxide as an effective synergist of fungicides to enhance antifungal activity against cucumber fusarium wilt in vivo","authors":"Xiaoli Li,&nbsp;Yuan Yao,&nbsp;Jinyong Yu,&nbsp;Caihong Cheng,&nbsp;Yanjun Ren,&nbsp;Juan Yang,&nbsp;Xiaofei Song,&nbsp;Liying Yan,&nbsp;Xiuping Wang","doi":"10.1007/s11051-026-06690-2","DOIUrl":"10.1007/s11051-026-06690-2","url":null,"abstract":"<div><p>Efficacious fungicide formulations are characterized by prolonged activities and reduced leaching potential, and play important roles as promising candidate for controlled release formulations. Controlled release formulations of fungicides have drawn extensive attention in recent years for their promising application potential in sustainable development of agriculture. Here, we report an innovative easy-to-prepare fungicide nanocomposite formulation by compositing graphene oxide (GO) with metalaxyl (Met) or hymexazol (Hym) (GO–Met and GO–Hym) for sustained release, which exhibited the advantages of anti-UV property and direct greenhouse application. The property of GO–Met and GO–Hym were characterized and confirmed by scanning electron microscopy (SEM), Fourier transform infrared (FT-IR) spectroscope, thermogravimetric analysis (TGA), high-performance liquid chromatography (HPLC), and contact angle. Different from free Met and Hym, GO–Met and GO–Hym exhibited sustained and steady Met and Hym release and prolonged persistence of the fungicide. In addition, the significantly enhanced anti-UV property of GO–Met and GO–Hym further ensured their antifungal activities. Interestingly, leaching experiments revealed that the loss of fungicides from GO–Met and GO–Hym was only about 4%–8%, which was more than tenfold lower than that of free Met and Hym. The in vivo antifungal activity test of cucumber Fusarium wilt showed that the control efficacy of the GO–Hym at 100 µg·mL⁻¹ against Fusarium wilt was about 74% after 15 days of treatment, which was significantly higher than that after 10 days of treatment (about 65%), and similar results could be observed for GO–Met. Considering their low cost, easy preparation, no need for organic solution, and enhanced bioactivity, GO–Met and GO–Hym display promising prospects in pest control and green agriculture.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"28 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148752366","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Functional particle nanoarchitectonics","authors":"Linawati Sutrisno,&nbsp;Katsuhiko Ariga","doi":"10.1007/s11051-026-06699-7","DOIUrl":"10.1007/s11051-026-06699-7","url":null,"abstract":"<div><p>Nanoarchitectonics has emerged as a pivotal paradigm for the design and development of functional nanoparticles, enabling the precise integration of atoms, molecules, and nanoscale structures to create materials with novel properties and multifunctionality. This review highlights key advances in nanoparticle synthesis, structural control, and applications in catalysis, energy, environmental remediation, sensing, and biomedicine. Notable progress includes the creation of multifunctional core–shell particles, stimuli-responsive carriers, and high-performance biosensors, demonstrating enhanced performance and sustainability. By focusing on representative breakthroughs, we elucidate how nanoarchitectonics addresses challenges in energy efficiency, environmental safety, and advanced healthcare. The unique design philosophy of nanoarchitectonics underpins its role in achieving targeted delivery, high biocompatibility, and improved sensor capabilities, paving the way for next-generation materials and industrial applications. These recent developments illustrate the indispensable role of nanoarchitectonics in driving innovation for a sustainable and technologically advanced society.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"28 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11051-026-06699-7.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148323694","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Biomimetic platelet-membrane-coated nanoplatform for radiosensitization of breast cancer by cancer stem cell elimination","authors":"Jinfeng Liu,&nbsp;Nan Wei,&nbsp;Yang Zhong,&nbsp;Fan Wang","doi":"10.1007/s11051-026-06700-3","DOIUrl":"10.1007/s11051-026-06700-3","url":null,"abstract":"<div><p>Cancer stem cells (CSCs), characterized by their limitless self-renewal and differentiation capabilities, pose a significant challenge to the efficacy of radiotherapy (RT). CSCs exhibit radiation resistance through enhanced DNA damage repair mechanisms and modulation of the tumor microenvironment. Targeted therapy against CSCs remains a formidable challenge. To address this issue, we have developed a biomimetic nano-platelet (PMA) designed to actively target CSCs deep within tumors. The core of PMA comprises MnO₂ nanoparticles loaded with aspirin, while its outer layer is coated with a platelet membrane enriched in P-selectin and CD44 proteins. Guided by the platelet membrane, PMA precisely targets CSCs, whereupon the MnO₂ responds to the acidic tumor microenvironment, releasing aspirin. Then, aspirin subsequently downregulates pluripotency proteins such as NANOG and OCT4, thereby specifically targeting and eliminating CSCs. Additionally, MnO₂ catalyzes hydrogen peroxide to generate oxygen, alleviating hypoxic conditions and enhancing the effectiveness of RT, leading to further eradication of tumor cells. Both in vitro cell experiments and in vivo tumor models demonstrate that the engineered PMA synergizes with radiotherapy to eliminate CSCs and inhibit tumor growth. This innovative approach not only underscores precise targeting but also ensures excellent biocompatibility, offering new insights into sensitizing radiotherapy.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"28 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148323597","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Engineering drying and surface-stabilization pathways to enhance the colloidal performance of redispersible TiO₂ nanopowders","authors":"Guilherme Dias Zarur,&nbsp;Alexandre Zaccaron,&nbsp;Sabrina Arcaro,&nbsp;João Batista Rodrigues Neto","doi":"10.1007/s11051-026-06693-z","DOIUrl":"10.1007/s11051-026-06693-z","url":null,"abstract":"<div><p>The redispersibility of nanostructured TiO₂ powders composed of nanometric crystallites is a critical requirement for industrial applications that rely on stable aqueous suspensions. However, the combined effects of drying routes and surface chemistry on colloidal stabilization remain insufficiently understood. This study provides a systematic evaluation of how three drying methods (oven, microwave, and freeze-drying) combined with acidic (citric acid) or alkaline (2-amino-2-methyl-1-propanol (AMP-95)) surface treatments govern the redispersion behavior and colloidal stability of TiO₂ nanopowders obtained from an industrial aqueous precursor. The materials were characterized by X-ray diffraction (XRD), differential thermal analysis and thermogravimetric analysis (DTA/TGA), scanning electron microscopy (SEM), specific surface area determined by the Brunauer–Emmett–Teller (BET) method, laser diffraction, zeta potential, accelerated stability analysis, and ultraviolet–visible (UV–Vis) spectroscopy. Freeze-drying preserved the primary particle dispersion most effectively, particularly when combined with AMP-95, which shifted the isoelectric point from pH 3.60 to 5.47 and yielded the lowest sedimentation velocity (1.953 µm/s). Oven drying promoted strong agglomeration, while microwave drying produced intermediate behavior. Surface treatments modulated the electrostatic barrier and influenced the apparent optical behavior: AMP-95 increased the band gap (2.71 eV), whereas citric acid reduced it (2.13 eV), suggesting that surface-related effects may have contributed to the observed optical response. These results demonstrate that redispersibility and long-term colloidal stability are jointly controlled by the interplay between drying-induced microstructural compaction and surface-chemistry-driven charge regulation. The findings provide a framework for selecting drying–stabilization pathways tailored to high-performance TiO₂ nanopowders.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"28 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11051-026-06693-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148281870","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Understanding the bond strengths between Ga and As through GanAsm clusters (n, m ≤ 3)","authors":"José Aarón Rodríguez-Jimenez,&nbsp;Faustino Aguilera-Granja,&nbsp;Erik Díaz-Cervantes,&nbsp;Juvencio Robles","doi":"10.1007/s11051-026-06692-0","DOIUrl":"10.1007/s11051-026-06692-0","url":null,"abstract":"<div><p>The bonding mechanisms that determine the relative stability of small Ga and As clusters remain under incomplete exploration. Here, we examine selected Ga_nAs_m clusters (n, m ≤ 3) as chemically motivated models for local bonding motifs in larger aggregates. This computational study uses Density Functional Theory (DFT) to obtain the binding energies, molecular orbitals, and energy decomposition analysis (EDA) to assess the factors controlling Ga-Ga, Ga-As, and As-As bond strengths. Our study reveals that As–As bonds are stronger than Ga–Ga bonds, mainly because of more favorable electrostatic and orbital contributions. Accordingly, As-rich small clusters are more stabilized than Ga-rich analogues. The segregation trends are governed primarily by the balance between Pauli repulsion and σ-orbital interactions, while π-orbital contributions are more closely associated with magnetic-response signatures than with thermodynamic stability alone. NICS calculations, intergpreted together with molecular orbital analysis and current density results, suggest that As₃-like and Ga₃-like environments display distinct paratropic and diatropic responses; however, these magnetic criteria are used as complementary descriptors rather than as stand-alone measures of aromaticity.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"28 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148261733","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhancement of nonlinear optical properties in germanium clusters via copper doping and charge modulation: a density functional theory study","authors":"Javed Akram,&nbsp;Kanwal Ranian,&nbsp;Saeed A. Asiri,&nbsp;Islam H. El Azab","doi":"10.1007/s11051-026-06695-x","DOIUrl":"10.1007/s11051-026-06695-x","url":null,"abstract":"<div><p>This study employs density functional theory (<i>DFT</i>) and time-dependent <i>DFT</i> (<i>TD-DFT</i>) to explore the nonlinear optical (<i>NLO</i>) responses of negatively charged and copper (<i>Cu</i>)-doped germanium (<i>Ge</i>) clusters (<i>G1–G6</i>). Structural analysis reveals <i>Ge–Ge</i> bond lengths ranging from 2.32–2.54 Å and <i>Ge</i>–<i>Cu</i> bonds between 2.39–2.49 Å, confirming stable interactions upon doping. The HOMO–LUMO gaps varied between 0.16–1.08 eV, with <i>Cu</i> doping leading to charge localization on Cu atoms and significant modification of electronic properties. Energy decomposition analysis shows that stabilization is highly dependent on atomic arrangement, with ΔE^tot values spanning –74 to –26,561 kcal<i>/mol</i>. Importantly, the study demonstrates that <i>Cu</i> doping and cluster size growth markedly increase <i>NLO</i> responses as linear polarizability (<u>α</u>) rose from 0.84–126.06 <i>a.u</i>., while first-order hyperpolarizability (<i>β</i>) expanded dramatically, with <i>G4</i> and <i>G5</i> emerging as the most promising candidates. Transition density matrix and hole–electron overlap analyses revealed enhanced delocalization and recombination rates in larger, Cu-doped clusters, while global reactivity parameters (hardness 0.08–0.54 eV, softness 0.93–6.17, electrophilicity 5.67–13.23) confirmed tunable electronic behavior. Exciton binding energies ranged from 3.38–8.27 eV, underscoring strong Coulombic interactions. Overall, the study shows that increasing cluster size and introducing <i>Cu</i> doping significantly enhance stability, charge transfer, and <i>NLO</i> performance, positioning <i>Ge</i> clusters as promising materials for optoelectronic and photonic applications.</p><h3>Graphical abstract</h3>\u0000<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":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"28 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2026-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148281055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}