RSC Advances最新文献

{"title":"HOO radical scavenging activity of curcumin I and III in physiological conditions: a theoretical investigation on the influence of acid–base equilibrium and tautomerism†","authors":"Dinh Hieu Truong, Thi Tu Dinh, Thi My Duyen Trinh, Thi Hong Minh Pham, Minh Quan Pham, Urszula Gawlik-Dziki and Duy Quang Dao","doi":"10.1039/D4RA07769E","DOIUrl":"https://doi.org/10.1039/D4RA07769E","url":null,"abstract":"<p >Curcumin possesses various effective medicinal properties, such as anti-cancer, anti-Alzheimer's, anti-inflammatory, and antioxidant effects, where its free radical scavenging activities play a crucial role in its therapeutic mechanisms. Although the antioxidant properties of curcumin and its derivatives have been previously studied, a systematic investigation of the thermodynamics and kinetics of the reaction with the hydroperoxide radical (HOO˙) – a standardized free radical – in different solvents is lacking. This study examined the HOO˙ radical scavenging activities of two curcumin derivatives, specifically curcumin I (Cur-I) and curcumin III (Cur-III), in water and pentyl ethanoate (PEA) solutions using Density Functional Theory (DFT) approaches. The antioxidant properties of the neutral and anionic forms of their tautomers, including the keto–enol and diketone forms, were explored <em>via</em> three standard mechanisms: hydrogen abstraction (Abs), radical addition (Add), and single electron transfer (SET). Intrinsic parameters, thermochemical parameters, and kinetics of the curcumin-HOO˙ reactions were systematically characterized. As a result, the overall rate constant for the reaction of Cur-I in the water (9.36 × 10<small>⁷</small> M<small>⁻¹</small> s<small>⁻¹</small>) is approximately 3.6 times higher than that of Cur-III (2.60 × 10<small>⁷</small> M<small>⁻¹</small> s<small>⁻¹</small>). Meanwhile, the rate constants in PEA solvent are less significant, being 4.02 × 10<small>¹</small> M<small>⁻¹</small> s<small>⁻¹</small> and 8.16 × 10<small>²</small> M<small>⁻¹</small> s<small>⁻¹</small> for Cur-I and Cur-III, respectively. Due to the dominant molar fraction of the keto–enol form compared to the diketone, the reaction rates are primarily attributed to the keto–enol form. The SET reaction of dianionic form contributes a decisive proportion to the overall rate constants of both Cur-I and Cur-III. Finally, an analysis of the chemical nature of the Abs reactions reveals that the most predominant hydrogen transfer at the phenolic –OH groups (<em>i.e.</em>, O22H and O23H) occurs <em>via</em> a proton-coupled electron transfer (PCET) mechanism.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 8","pages":" 5649-5664"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d4ra07769e?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455424","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"PX-MDsim: a rapid and efficient platform for large-scale construction of polyamide membranes via automated molecular dynamics simulations","authors":"Yiran Peng, Chi Zhang, Ming Wu, Guangle Bu, Kai Fan, Xingren Chen, Lijun Liang and Lin Zhang","doi":"10.1039/D4RA08955C","DOIUrl":"https://doi.org/10.1039/D4RA08955C","url":null,"abstract":"<p >Polyamide (PA) membranes have attracted extensive attention due to their excellent separation performance in water treatment through reverse osmosis and nanofiltration processes. Although numerous molecular simulation studies attempt to explore their advantages from the microstructure, large-scale construction and simulation of PA membranes remain challenging, mainly due to the complexity and computational intensity of cross-linking reactions of polymers in molecular dynamics simulations. This paper introduces an automated platform called PX-MDsim for modeling and simulation of PA membranes. PX-MDsim is based on the PXLink framework and extends its applicability to any monomer with amino (–NH<small>₂</small>) and carboxyl (–COOH) groups. The platform, combined with the PXLink program, realizes the full-process automated cross-linking simulation from input preparation, initial system construction, force field generation, functional group identification, and charge distribution update. Moreover, the software was used to cross-link <em>m</em>-phenylenediamine and 1,4-bis(3-aminopropyl)piperazine with trimesic acid, respectively, and multiple membrane structures with different cross-linking degrees were obtained. Furthermore, the generated membrane microstructure was analyzed using methods such as pore size distribution and order parameter, and the obtained results verified the applicability and accuracy of PX-MDsim in constructing PA membrane structures. The platform is user-friendly and accessible to researchers without prior expertise in molecular dynamics simulation, and it offers new possibilities for polymer research and applications.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 8","pages":" 5906-5915"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d4ra08955c?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143465889","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Charge transition levels and stability of Ni- and Ir-doped β-Ga2O3: a comprehensive hybrid functional study","authors":"Quoc Duy Ho, K. Dien Vo, Nguyen Thanh Tien, Huynh Anh Huy, Duc-Quang Hoang and Duy Khanh Nguyen","doi":"10.1039/D4RA09002K","DOIUrl":"https://doi.org/10.1039/D4RA09002K","url":null,"abstract":"<p >In this study, the optimized hybrid functional HSE(0.26,0.0) is employed to investigate the incorporation of nickel (Ni) and iridium (Ir) dopants in β-Ga<small>₂</small>O<small>₃</small>. The formation energies and charge transition levels of Ni and Ir at gallium sites are calculated. The results show that Ni prefers substitution at the octahedral (Ga<small>₂</small>) site, with a formation energy approximately 1 eV lower than at the tetrahedral (Ga<small>₁</small>) site. Ni at the Ga<small>₂</small> site (Ni<small>_{Ga<small>₂</small>}</small>) exhibits both donor and acceptor behaviors, with charge transition levels at (+1/0) 1.0 eV and (0/−1) 2.24 eV above the VBM, respectively. Ir similarly favors the octahedral site, displaying donor behaviors with charge transition levels at (+2/+1) 1.04 eV and (+1/0) 3.15 eV above the VBM. Our computational findings for the charge transition levels of Ni and Ir ions are in good agreement with recent experimental measurements, and they explain the correlation between Ni<small>³⁺</small> and Ir<small>⁴⁺</small> ion concentrations observed in electron paramagnetic resonance studies. Additionally, the calculated vertical transitions at 2.56 eV and 4.25 eV for Ni<small>_{Ga<small>₂</small>}</small>, and at 2.91 eV and 4.62 eV for Ir<small>_{Ga<small>₂</small>}</small>, below the conduction band minimum, are in good agreement with optical absorption results, confirming the presence of Ni and Ir substitutions at the Ga<small>₂</small> site in β-Ga<small>₂</small>O<small>₃</small>. These computational results provide a detailed understanding of the behavior of Ni- and Ir-doped β-Ga<small>₂</small>O<small>₃</small>, highlighting the potential applications of Ni- and Ir-doped β-Ga<small>₂</small>O<small>₃</small> for optoelectronic devices.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 8","pages":" 5889-5894"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d4ra09002k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455375","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Construction of flexible paper-based sensor for label-free recognition of histamine in cow meat samples by conductive nano-silver ink: a new platform for the analysis of biogenic amines towards early diagnosis of meat spoil†","authors":"Rokhsareh Ebrahimi, Mohammad Hasanzadeh and Nasrin Shadjou","doi":"10.1039/D4RA08965K","DOIUrl":"https://doi.org/10.1039/D4RA08965K","url":null,"abstract":"<p >Biogenic amines are organic nitrogen compounds that play key roles in various biological processes and are produced through amino acid decarboxylation. Among these, histamine stands out as a toxic biogenic amine with the potential to cause serious health issues when present at elevated levels in food, highlighting the importance of effective detection methods. However, current histamine detection approaches are often hindered by high costs, lengthy analysis times, and intricate procedures. This research introduces a novel, label-free method for detecting histamine in meat samples using highly conductive nano-silver inks to develop miniaturized sensors based on paper microdevice technology. The proposed paper-based electrochemical sensors offer significant advantages, including affordability, reproducibility, and environmental sustainability. A newly designed paper-based microsensor was developed for label-free histamine detection employing conductive nano-silver ink <em>via</em> a pen-on-paper technique. The fabrication process of the microsensor was thoroughly characterized through methods like field emission scanning electron microscope (FE-SEM), Energy Dispersive X-ray (EDAX), and Atomic Force microscopy (AFM). Key findings indicate that the microsensor successfully detects histamine concentrations across a broad dynamic range of 10 to 1000 nM, with a lower limit of quantification set at 10 nM. Validation of the sensor's performance was conducted using electrochemical tools such as cyclic voltammetry and square wave voltammetry, confirming its efficacy for real-time histamine monitoring in food products and biological environments. Additionally, the study underscores the sensor's excellent selectivity, long-term stability, and lightning-fast responsiveness, positioning it as a highly promising tool to enhance food safety and quality assurance.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 8","pages":" 5916-5931"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d4ra08965k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143465887","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, synthesis, molecular docking and anticancer activity of benzothiazolecarbohydrazide–sulfonate conjugates: insights into ROS-induced DNA damage and tubulin polymerization inhibition†","authors":"Najla A. Altwaijry, Mohamed A. Omar, Hanaa S. Mohamed, Marwa M. Mounier, Ahmed H. Afifi and Aladdin M. Srour","doi":"10.1039/D4RA07810A","DOIUrl":"https://doi.org/10.1039/D4RA07810A","url":null,"abstract":"<p >A series of novel benzothiazolecarbohydrazide–sulfonate conjugates <strong>6a–l</strong> were designed, synthesized, and then assessed as potential antiproliferative agents in three distinct human cancer cell lines: MCF-7 (breast cancer), HCT-116 (colon cancer), and PC3 (prostate cancer), along with a normal cell line (BJ-1). The reference standard used was 5-fluorouracil. The results obtained reveal that the newly synthesized analogs demonstrate varying degrees of cytotoxicity against the targeted cell lines; however, compounds <strong>6i</strong> and <strong>6e</strong> exhibited the highest efficacy against MCF-7, HCT-116, and PC3 cells with IC<small>₅₀</small> values of 78.8 ± 2.6, 81.4 ± 1.9, and 90.6 ± 2.7 μM, respectively, compared to an IC<small>₅₀</small> of 78.4 ± 4.2 μM for 5-FU in MCF-7 cells, 29.2 ± 1.7 μM in HCT-116 cells and &gt;200 μM in PC3 cells. Moreover, the most potent compounds demonstrated acceptable safety profiles when evaluated aganist BJ-1 cells. Consequently, compound <strong>6i</strong>, which possesses no cytotoxicity towards BJ-1 cells and displays promising anticancer activity, was further investigated for its impact on tubulin polymerization compared to control MCF-7 cells, 210.3 and 632.9 pg ml<small>⁻¹</small>, respectively. Compound <strong>6i</strong> was found to significantly elevate the ROS levels in treated cancer cells, resulting in an 8.3-fold increase in DNA fragmentation compared to untreated cells. Additionally, it raised the percentage of accumulated cells in the G2 phase from 6.85% to 18.27% in MCF-7 cells. A molecular docking technique was conducted to elucidate the binding energy, binding pose, and binding interactions of compound <strong>6i</strong>, revealing a strong fit within the active sites of the tubulin–colchicine binding site (CBS). This study provides valuable insights into the design and synthesis of novel anticancer agents targeting tubulin polymerization.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 8","pages":" 5895-5905"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d4ra07810a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143465888","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Aggregation-induced enhanced emission (AIEE), pH sensing and selective detection of sulfuric acid of novel imidazole-based surrogates made via microwave-assisted synthesis†","authors":"Noorullah Baig, Suchetha Shetty, Anuvasita Parikh, Ajay K. Sah and Bassam Alameddine","doi":"10.1039/D5RA00786K","DOIUrl":"https://doi.org/10.1039/D5RA00786K","url":null,"abstract":"<p >A novel series of imidazole derivatives (<strong>4a–d</strong>) was synthesized <em>via</em> a microwave-assisted synthesis and whose structures were elucidated using <small>¹</small>H and <small>¹³</small>C NMR, ESI-HRMS, and FT-IR spectroscopy. Photophysical characterization revealed absorption peaks around 305 nm and 327–365 nm, with strong photoluminescence (PL) emission maxima ranging between 435 and 453 nm. Aggregation-induced enhanced emission (AIEE) behavior was observed in THF/H<small>₂</small>O mixtures, where <strong>4a–c</strong> showed maximal fluorescence at certain solvent ratios, indicating aggregate formation. <strong>4d</strong> disclosed a wavelength shift from 408 to 460 nm along with an enhanced emission, which is attributed to restricted intramolecular rotation (RIR), as confirmed by viscosity studies. Fluorescence lifetime and dynamic light scattering (DLS) measurements further supported the aggregation process, with particle sizes between 100 nm and 720 nm. Density functional theory (DFT) calculations validated electronic conjugation, showing HOMO–LUMO bandgaps (Δ<em>E</em>) of approximately 2.01–2.23 eV for <strong>4a–d</strong>. Compound <strong>4a</strong> exhibited the largest HOMO–LUMO energy gap of 2.23 eV, indicating greater electronic stability and enhanced emission efficiency upon aggregation. In contrast, compound <strong>4d</strong>, with the smallest energy gap of 2.01 eV, suggests higher reactivity and better sensitivity to aggregation phenomena. This characteristic renders <strong>4d</strong> particularly advantageous for sensing applications where rapid responsiveness to environmental variations is critical. pH sensing studies demonstrated the stability of <strong>4a–d</strong> over a broad pH range, with <strong>4d</strong> showing a 47 nm red shift in highly acidic conditions besides a selectivity for sulfuric acid detection. Investigation of sulfuric acid detection limit was studied, revealing a capacity for <strong>4a–d</strong> to detect an acidic concentration as low as 16.5 μM. Stability and practical applicability of <strong>4d</strong> compound as a sensor are further confirmed through reversibility and repeatability tests which reveal the possibility to regenerate the imidazole derivative even after several uses.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 8","pages":" 5932-5941"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra00786k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143465886","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Retraction: In situ fabrication of lanthanum-doped nickel oxide nanostructures using sol–gel for the degradation of rhodamine B","authors":"Furqan Ali, Asma Nazir, Zeshan Ali Sandhu, Arslan Mehmood, Muhammad Asam Raza, Muhammad Hamayun and Abdullah G. Al-Sehemi","doi":"10.1039/D5RA90016F","DOIUrl":"https://doi.org/10.1039/D5RA90016F","url":null,"abstract":"<p >Retraction of ‘<em>In situ</em> fabrication of lanthanum-doped nickel oxide nanostructures using sol–gel for the degradation of rhodamine B’ by Furqan Ali <em>et al.</em>, <em>RSC Adv.</em>, 2024, <strong>14</strong>, 4406–4415, https://doi.org/10.1039/D3RA08311J.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 8","pages":" 5750-5750"},"PeriodicalIF":3.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra90016f?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143446399","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Vinasse photoreforming for hydrogen production using Pt/TiO2 as catalyst under UV irradiation","authors":"Patrícia Ferreira Silvaino, João Coutinho Ferreira, Saulo Amaral Carminati, Jorge Moreira Vaz and Estevam Vitorio Spinacé","doi":"10.1039/D5RA00481K","DOIUrl":"https://doi.org/10.1039/D5RA00481K","url":null,"abstract":"<p >Vinasse, a dark-colored aqueous byproduct of bioethanol production, contains a variety of organic compounds and inorganic salt ions. In this study, the photoreforming of vinasse was investigated using Pt/TiO<small>₂</small> as a catalyst under UV irradiation. The gaseous products generated were analyzed, revealing the formation of hydrogen (H<small>₂</small>) along with other gases, including CO<small>₂</small>, CH<small>₄</small>, CO, C<small>₂</small>H<small>₆</small>, C<small>₂</small>H<small>₄</small>, C<small>₃</small>H<small>₈</small>, and C<small>₄</small>H<small>₁₀</small>. When using filtered vinasse, H<small>₂</small> and other gaseous products were produced solely through photolysis, even in the presence of the Pt/TiO<small>₂</small> photocatalyst. Notably, photocatalytic H<small>₂</small> production was observed when inorganic salt ions were removed from the vinasse, and a lower concentration of vinasse was employed in the reaction medium.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 8","pages":" 5795-5800"},"PeriodicalIF":3.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra00481k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143446403","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unusual phenomena of ethylene homopolymerization catalyzed by α-diimine nickel emerging in a microflow platform†","authors":"Zeen Zhang, Tianjiao Li, Yong Dong and Yangcheng Lu","doi":"10.1039/D5RA00557D","DOIUrl":"https://doi.org/10.1039/D5RA00557D","url":null,"abstract":"<p >This study focuses on ethylene homopolymerization catalyzed by α-diimine catalysts within a designed microfluidic system. Distinct from conventional batch reactors, this microfluidic configuration effectively eradicates the reaction environment heterogeneity, thereby guaranteeing homogeneous reaction conditions and decoupling the mass transfer from the reaction process. This unique setup enables precise modulation of ethylene concentration, facilitating the isolation of variables to scrutinize the effects of temperature and pressure on the polymerization. By varying residence times, it's revealed that the reaction rate is ethylene concentration-independent. Variable separation studies between concentration and temperature show an inverse relationship between temperature and branching degree (BD), contrasting traditional batch reactions due to ethylene concentration changes. Pressure studies indicate that higher pressure leads to lower BD. Different product structures' steric hindrances influence the reaction rate; greater hindrance slows it down. These novel findings suggest microreactors offer new perspectives on late transition metal-catalyzed ethylene homopolymerization, potentially enabling breakthroughs in mass production.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 8","pages":" 5801-5807"},"PeriodicalIF":3.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra00557d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143446404","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational insights into the physico-chemical properties of pure and single-atom copper–indium sub-nanometre clusters: a DFT-genetic algorithm approach†","authors":"Norah O. Alotaibi, Heider A. Abdulhussein, Shatha M. Alamri, Noorhan Ali Hamza and Abbas H. Abo Nasria","doi":"10.1039/D4RA07404A","DOIUrl":"https://doi.org/10.1039/D4RA07404A","url":null,"abstract":"<p >Catalysis involving Cu–In nanoparticles represents an exciting area of technological advancement. However, our fundamental grasp of the mechanisms governing mixing within Cu–In clusters at the sub-nanometer scale and their gas-phase physicochemical properties remains inadequate. We have determined the global minima for gas-phase Cu–In clusters containing 3 to 10 atoms using the Mexican Enhanced Genetic Algorithm in conjunction with density functional theory. Simulations were also conducted for Cu and In atoms and their dimers at the same theoretical level. Comparative analyses were performed between mixed Cu–In systems and their pure counterparts, with pure Cu and In clusters being modeled up to 13 atoms. The findings indicate a 2D–3D transition for pure Cu clusters at 7 atoms, while for pure In clusters, this transition occurs at 5 atoms. For Cu–In nanoalloys, both cluster size and doping have been found to significantly and non-linearly impact cluster structures. Stability assessments, including binding energies, second differences in energy, and mixing energies, were used to evaluate the energetics, structures, and segregation tendencies of sub-nanometer Cu–In clusters. The most stable composition, as indicated by mixing energies, is achieved when the Cu to In ratio is equal or nearly equal. The HSE06 spin-projected band structure reveals that In<small>₄</small>Cu<small>₁</small> displays magnetic properties akin to monometallic In<small>₅</small>. Conversely, the spin-projected band structure and partial density of states (PDOS) analysis for bimetallic Cu<small>₇</small>In<small>₁</small> show that the cluster is non-magnetic. Analysis of the topological parameters of Cu–Cu, In–In, and Cu–In bonds in bimetallic clusters, using the Quantum Theory of Atoms in Molecules (QTAIMs), indicates that these interactions are not purely closed-shell but involve significant covalent contributions.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 8","pages":" 5856-5875"},"PeriodicalIF":3.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d4ra07404a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455373","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}