Nanoscale Advances最新文献

{"title":"First principles simulations of transition metals for diodes: challenges and approaches to overcome inaccuracies in calculations.","authors":"Marina Petroselli, Elaheh Mohebbi, Eleonora Pavoni, Pierluigi Stipa, Davide Mencarelli, Emiliano Laudadio, Luca Pierantoni","doi":"10.1039/d5na01105a","DOIUrl":"https://doi.org/10.1039/d5na01105a","url":null,"abstract":"<p><p>The electronic, optical, and mechanical properties of transition metals belonging to groups 4B (Cr, Mo, and W), 8B (Ni, Pd, and Pt), and 9B (Cu, Ag, and Au) were investigated using Density Functional Theory (DFT). Three exchange-correlation functionals PBE, R²SCAN, and HSE06 were used and compared to evaluate their capability in prediction performance based on different physical properties. The results obtained from the density of states (DOS) calculations revealed a strong agreement between PBE and R²SCAN, while HSE06 introduced significant shifts in the valence and conduction regions due to the inclusion of the exact Hartree-Fock exchange. The optical properties of these metals highlighted that PBE and R²SCAN have reproduced the experimental curves with higher accuracy for metals with filled or nearly filled d bands, whereas HSE06 performs better for metals with more localized d states. The mechanical properties were considered in terms of Young's modulus; the outcomes revealed that metals which did not exhibit electronic d promotions possess higher values of the elastic modulus. This work highlights how electronic structure prediction, bond hybridization, and electronic promotion determine the properties of the considered metallic elements, highlighting the strengths and weaknesses of the three computational approaches and suggesting guidelines for obtaining reliable simulations for pure metal systems.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13143135/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147840472","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Correction: Continuous manufacturing of highly stable lead halide perovskite nanocrystals <i>via</i> a dual-reactor strategy.","authors":"Shuang Liang, Gill M Biesold, Mingyue Zhang, Zhitao Kang, Brent Wagner, Zhiqun Lin","doi":"10.1039/d6na90032a","DOIUrl":"https://doi.org/10.1039/d6na90032a","url":null,"abstract":"<p><p>[This corrects the article DOI: 10.1039/D2NA00744D.].</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13130479/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147817705","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Engineering β-cyclodextrin gels with nanoparticles: tunable assembly and multifunctional applications.","authors":"Sagar Kumar Pathak, Aiswarya Sukumaran, Ioanna Chazapi, Claire Hotton, Erwan Paineau, Ravi Kumar Pujala","doi":"10.1039/d5na01177a","DOIUrl":"https://doi.org/10.1039/d5na01177a","url":null,"abstract":"<p><p>Hierarchical gels were developed through the controlled interaction of β-cyclodextrin in good-poor solvent systems, incorporating small amounts of various nanoparticles and nanoclays. These new hierarchical microstructures form through the side-by-side aggregation of β-cyclodextrin lamellar plates. They are stabilized by non-covalent interactions and facilitated by negatively charged nanoparticles or nanoclays. A systematic variation of nanoparticle concentration and solvent composition revealed that gelation occurs even at low concentrations of nanoparticles or nanoclays, significantly altering the typical phase behavior of β-cyclodextrin in DMF-water mixtures. Interestingly, a variety of differently shaped, negatively charged nanoparticles-including nanorods, nanodisks, and nanoplatelets-supported similar hierarchical self-assembly. The smart gels exhibit responsiveness to both temperature and salt, effectively removing cationic dyes. Specifically, temperature-induced phase transitions were demonstrated using three different types of nanoparticles, highlighting their potential use as temperature sensors. By combining β-cyclodextrin with nanoparticles such as cellulose nanocrystals, montmorillonite, and LAPONITE®, we developed composite gels that show improved selectivity and sensitivity for cationic dye detection.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13147287/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147840454","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Synthesis of azole-linked <i>s</i>-triazine-isatin molecular architectures as nanoscale DNA-targeting agents: a combined spectroscopic and computational study.","authors":"Alia Mushtaq, Bibi Nazia, Muhammad Moazzam Naseer","doi":"10.1039/d5na01140j","DOIUrl":"https://doi.org/10.1039/d5na01140j","url":null,"abstract":"<p><p>DNA, a ∼2 nm diameter biopolymer, represents a fundamental nanoscale target for anticancer therapeutics due to its central role in replication and transcription. In parallel, DNA topoisomerase II (topo II), a key regulator of DNA topology, remains a validated enzymatic target for chemotherapeutic intervention. Herein, we report the synthesis of a series of azole-linked <i>s</i>-triazine-isatin hybrids 9a-f designed as multifunctional nanoscale DNA-targeting architectures. The nano-bio interactions of these hybrids with salmon sperm DNA (SS-DNA) were systematically investigated under physiological conditions (pH 7.4) using UV-vis absorption spectroscopy. Binding constants (<i>K</i> _b), determined using Benesi-Hildebrand analyses, ranged from 10³ to 10⁵ M^-1, with 9f showing the highest affinity (1.20 × 10⁵ M^-1 at 298 K), comparable to the reference standard. The Gibbs free energy change (Δ<i>G</i> = -28.9 kJ mol^-1) indicated that the binding of 9f is spontaneous. Molecular docking studies supported these experimental findings, revealing that 9f forms stabilizing hydrophobic and hydrogen-bonding interactions within AT-rich DNA grooves (docking score: -10.3 kcal mol^-1, PDB: 3EY0) and binds topoisomerase II with a docking score of -10.7 kcal mol^-1 (PDB: 3QX3). Molecular dynamics simulations further confirmed the structural stability and dynamic behavior of the DNA-ligand and protein-ligand complexes. In addition, DFT calculations and <i>in silico</i> drug-likeness evaluations provided insights into electronic properties and pharmacokinetic potential. Collectively, these results highlight azole-linked <i>s</i>-triazine-isatin hybrids as promising nanoscale DNA-targeting scaffolds for anticancer development.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13133731/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147817659","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Catalyst screening for electrochemical ammonia synthesis: a critical review.","authors":"Dominik G Jammal, Ricardo Bernardino, Nuno Canha, Cristina M Cordas, Rui P P L Ribeiro","doi":"10.1039/d5na01170a","DOIUrl":"https://doi.org/10.1039/d5na01170a","url":null,"abstract":"<p><p>Ammonia (NH₃) is a promising carbon-free energy carrier, and its synthesis is a key process in the chemical industry. While the Haber-Bosch process remains dominant, alternative approaches such as lithium-mediated nitrogen reduction (Li-mNRR), electrocatalysis, and photocatalysis are increasingly explored for sustainable NH₃ production. In this review, we systematically analyze 215 catalytic systems, evaluating production rates, faradaic efficiencies, and cost-performance. Key trends highlight the importance of transition-metal centers (<i>e.g.</i>, Mo, Ni, Cu), high-surface-area conductive supports (MOF- or MXene-based), and structural optimization <i>via</i> porosity, defect engineering, and doping. Our analysis identifies major gaps in standardized data reporting, particularly the frequent omission of turnover frequency, stability, and surface area, which hinder meaningful comparisons and limit machine-learning-driven catalyst design. We propose standardized metrics (<i>e.g.</i>, µmol cm^-2 s^-1) and comprehensive reporting of key parameters to enable cross-catalyst comparison and the development of high-quality datasets. These insights provide practical guidelines for the rational design of efficient, stable, and scalable catalysts, with Mo-based systems, MOFs, and transition-metal nitrides/carbides emerging as particularly promising candidates for electrochemical and photocatalytic NH₃ synthesis.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13112091/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147776007","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Photodegradation of indigo carmine over a (BiO)₂CO₃@ZnCo₂O₄ heterojunction: experimental and DFT insights.","authors":"Nguyen Thi Mai Tho, Nguyen Quoc Thang, Minh An Tran Nguyen, Nguyen Thi Hong Anh, Nguyen Le Kim Phung","doi":"10.1039/d6na00080k","DOIUrl":"https://doi.org/10.1039/d6na00080k","url":null,"abstract":"<p><p>This work effectively synthesized the novel heterojunction (BiO)₂CO₃@ZnCo₂O₄ using precipitation and co-precipitation methods facilitated by microwave and ultrasonic techniques. The crystal structure and morphology of the synthesized samples were characterized by X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FT-IR), ultraviolet-visible diffuse reflectance spectroscopy (UV-vis DRS), X-ray Photoelectron Spectroscopy (XPS), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), and energy-dispersive spectroscopy (EDS) mapping, respectively. The photodegradation effectiveness of the heterojunction was evaluated by degrading the indigo carmine dye under visible light. The research findings demonstrated that the combination of (BiO)₂CO₃ and ZnCo₂O₄ at a mass ratio of 12% exhibited the most significant IC decomposition capability, attaining a photocatalytic efficiency of 98.6% after 60 minutes in darkness and 100 minutes of light exposure. The most appropriate approach was to establish a first-order kinetic model for the indigo carmine degrading process of (BiO)₂CO₃@ZnCo₂O₄. The Z-scheme mechanism was more relevant than the conventional type-II heterojunction, whereby O₂˙^- and ˙OH were the primary contributors to the photocatalytic process. The stable heterostructure (BiO)₂CO₃@ZnCo₂O₄ has advanced the method for effective heterojunction photocatalysis. DFT-Fukui analysis shows that the indigo carmine molecule donates electrons, acting as a nucleophile, and TD-DFT calculations using B3LYP/6-311G(d,p) in aqueous solution produce a HOMO-LUMO gap for IC that aligns more closely with experimental data than previous results.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13113816/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147776417","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Middle-temperature thermally stimulated transformations of Cu-Si-O films.","authors":"Oleh Bratus, Antonina Kykot, Mykola Sopinskyy, Pavels Onufrijevs, Oleksandr Gudymenko, Larysa Khomenkova, Volodymyr Yukhymchuk, Tomash Sabov, Oleksandr Oberemok, Anton Semeniuk, Dmytro Kysil, Anatoliy Evtukh","doi":"10.1039/d5na01144b","DOIUrl":"https://doi.org/10.1039/d5na01144b","url":null,"abstract":"<p><p>This paper presents a comprehensive characterization of the structural and optical properties of the Cu-Si-O films prepared by the ion-plasma sputtering method of a combined Cu/Si target in an Ar and O₂ atmosphere before and after heat treatment at temperatures up to 600 °C. For this purpose, data from seven experimental methods were analyzed: scanning electron microscopy, X-ray photoelectron spectroscopy, dynamic secondary ion mass spectrometry, quantitative X-ray diffractometry, Raman spectroscopy, Fourier transform infrared spectroscopy, and combined reflection-transmission spectroscopy. It was found that as-deposited films represent a uniform over-depth film, the main components of which are suboxides and oxides of silicon and copper with nano- and dispersed inclusions of silicon and copper. At annealing temperatures of 400-600 °C, the film gradually transforms into a heterogeneous structure composed of copper and silicon oxides, CuO and SiO₂, and inhomogeneity of composition and structure appears along the film depth. The film becomes two-layered, with a denser lower layer and a less dense upper layer depleted in silicon. Similar to substoichiometric silicon oxide (SiO _<i>x</i> ) films, the annealed Cu-Si-O films have the best ordering at the level of short and medium range order (minimal value of the Urbach tail energy <i>E</i> _U) after annealing at ∼600 °C. The obtained results demonstrate the possibility of deliberately tuning the structure and physicochemical properties of Cu-Si-O films over a wide range, making them promising for applications in sensing, dielectric layers for microelectronics, and functional oxide coatings.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13108605/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147776356","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Structure-mediated fluid-involved behaviors promote the performance of a carbon-based supercapacitor.","authors":"Heping Cao, Chengqing Tang, Jiashuo Duan, Zhaohui Yang, Yitan Li","doi":"10.1039/d6na00092d","DOIUrl":"https://doi.org/10.1039/d6na00092d","url":null,"abstract":"<p><p>Carbon nanotube sponges (CNTSs), a promising electrode material, are limited by inherent hydrophobicity. Herein, various TiO₂ nanostructures were synthesized inside CNTSs, providing pseudocapacitance and regulating the wettability and ion migration of the electrolyte, thereby enhancing the area-specific capacitance by up to 250%. These results offer insights into advanced energy storage systems.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13147609/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147840448","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Terminal acceptor engineering for reduced energy dissipation and enhanced charge transport in benzodithiophene-core based donor molecules: a computational route to efficient organic solar cells.","authors":"Sabiha Khanam, Zahraa Falah Khudair, Ines Hilali Jaghdam, Rana Farhat Mehmood, Muhammad Imran, Mohamed S Soliman, Ahmed M Shawky, Rabaa Bousbih, Syed Muhammad Kazim Abbas Naqvi, Rasheed Ahmad Khera","doi":"10.1039/d5na01002k","DOIUrl":"https://doi.org/10.1039/d5na01002k","url":null,"abstract":"<p><p>The development of donor materials with the finely tuned frontier orbital alignment, broad optical absorption and efficient charge transport is still a key challenging issue for next generation high efficiency organic solar cells (OSCs). In this study, benzodithiophene-centered small donor molecules were systematically designed <i>via</i> terminal acceptor modification to optimize optical, electronic, and photovoltaic properties. Density functional theory (DFT) and time dependent DFT (TD-DFT) calculations at the B3LYP/6-31G(d,p) level reveal that strategic substitution with strongly electron withdrawing terminals induces substantial intramolecular charge transfer (ICT), narrows the bandgap (<i>E</i> _g) and red shifts the absorption maxima up to 903 nm in solvent. Density of states and transition density matrix calculations reveal efficient charge delocalization from donor to acceptor, especially for SM-6 and SM-8, which have larger off-diagonal electron-hole coupling and planarized backbones that are favorable for π-π stacking. The exciton binding energies (<i>E</i> _b) decrease from 0.26 to 0.14 eV, whereas the electron reorganization energy (<i>λ</i> _e) goes down from 0.178 to 0.091 eV, indicating improved charge mobility and reduced energetic disorder. Theoretical device level parameters show enhanced open circuit voltages (<i>V</i> _oc) up to 1.39 eV, high fill factors (FF) approaching 0.91, and minimized energy losses (<i>E</i> _loss) down to 0.42 eV for the optimized donors. Collectively, these results demonstrate that terminal group engineering in BDT-based donors effectively tailors energy level alignment, light harvesting, and charge transport, establishing a rational design pathway toward small molecule donor systems capable of achieving high photovoltaic efficiency in OSCs, particularly through the simultaneous reduction of electron reorganization energy and energy loss.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13104626/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147776429","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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":"Fast and cost-effective fabrication of biocompatible polymer nanostructures <i>via</i> sublimation-assisted method for drug delivery applications.","authors":"Gabriella Siani, Fabrizio Masciulli, Erik Betz-Güttner, Samanta Moffa, Serena Pilato, Alessandro Fraleoni-Morgera","doi":"10.1039/d5na01044f","DOIUrl":"https://doi.org/10.1039/d5na01044f","url":null,"abstract":"<p><p>The development of efficient and cost-effective methods to fabricate biocompatible polymer nanostructures is essential for advancing controlled drug delivery systems. In this study, we introduce a rapid and versatile sublimation-assisted method, termed ASB-SANS (Auxiliary Solvent-Based Sublimation-Aided NanoStructuring), for directly forming nanostructures of poly-l-lactic acid (PLLA) and poly(lactic-<i>co</i>-glycolic acid) (PLGA) on glass and Si/SiO _<i>x</i> substrates. In this approach, chloroform was used as the auxiliary solvent and <i>para</i>-dichlorobenzene (PDCB) as the sublimating agent. Varying the polymer/PDCB ratios systematically from 1 : 50 to 1 : 400 it was possible to control the topology of the resulting nanostructures. Distinct self-assembly behaviours were found between PLLA, which formed elongated nanofibers, and PLGA, which generated highly ordered micro/nanodots arrays. Notably, when loaded with the model drug thionine, ASB-SANS-generated PLGA nanostructures exhibited a significantly suppressed initial burst release (around 60%) compared to the non-nanostructured film, indicating enhanced control over drug release kinetics. This study highlights the potential of ASB-SANS as a powerful method for producing functional polymer nanostructures, offering new opportunities for biomedical applications, particularly in controlled drug delivery systems.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13100991/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147776035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}