Nanoscale Advances最新文献

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Structure, morphology, optical properties, and Judd–Ofelt analysis of YP(1−x)VxO4:Eu3+ materials synthesized by the combustion method 燃烧法合成YP(1-x)V x O4:Eu3+材料的结构、形貌、光学性质及Judd-Ofelt分析
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2025-05-27 DOI: 10.1039/D4NA01052C
Nguyen Vu, Ngo Khac Khong Minh, Thai Thi Dieu Hien, Pham Duc Roan, Lam Thi Kieu Giang, Nguyen Thanh Huong, Hoang Thi Khuyen, Pham Thi Lien, Dinh Manh Tien, Nguyen Trung Kien and Dao Ngoc Nhiem
{"title":"Structure, morphology, optical properties, and Judd–Ofelt analysis of YP(1−x)VxO4:Eu3+ materials synthesized by the combustion method","authors":"Nguyen Vu, Ngo Khac Khong Minh, Thai Thi Dieu Hien, Pham Duc Roan, Lam Thi Kieu Giang, Nguyen Thanh Huong, Hoang Thi Khuyen, Pham Thi Lien, Dinh Manh Tien, Nguyen Trung Kien and Dao Ngoc Nhiem","doi":"10.1039/D4NA01052C","DOIUrl":"10.1039/D4NA01052C","url":null,"abstract":"<p >YP<small><sub>(1−<em>x</em>)</sub></small>V<small><sub><em>x</em></sub></small>O<small><sub>4</sub></small>:Eu<small><sup>3+</sup></small> materials were synthesized <em>via</em> a simple combustion method. Material characterization illustrated the formation of spherical particles with a tetragonal crystal structure and a uniform size of 20 nm, although aggregation was observed. Fluorescence spectroscopy was then employed to explore the optical characteristics, revealing key insights into the luminescent behavior of the as-prepared materials. A detailed examination of the branching ratio of the <small><sup>5</sup></small>D<small><sub>0</sub></small> → <small><sup>7</sup></small>F<small><sub>2</sub></small> electronic transition relative to the <small><sup>5</sup></small>D<small><sub>0</sub></small> → <small><sup>7</sup></small>F<small><sub>1</sub></small> transition was performed, which is closely tied to the symmetry of the local environment of the Eu<small><sup>3+</sup></small> activators. This investigation utilized Judd–Ofelt theory to calculate intensity and emission parameters. Additionally, the fluorescence lifetime of the material was measured under various V/P ratios, elucidating the relationship between these variables. Finally, the emission color and correlated color temperature (CCT) of the synthesized material were evaluated through the CIE 1931 chromaticity diagram, confirming its potential for use in optical applications based on its tunable emission characteristics.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 13","pages":" 4077-4086"},"PeriodicalIF":4.6,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12107622/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144174246","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}
引用次数: 0
Machine learning to predict gold nanostar optical properties† 机器学习预测金纳米星光学特性。
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2025-05-27 DOI: 10.1039/D5NA00265F
Peiying Wu, Rui Zhang, Céline Porte, Fabian Kiessling, Twan Lammers, Sima Rezvantalab, Sara Mihandoost and Roger M. Pallares
{"title":"Machine learning to predict gold nanostar optical properties†","authors":"Peiying Wu, Rui Zhang, Céline Porte, Fabian Kiessling, Twan Lammers, Sima Rezvantalab, Sara Mihandoost and Roger M. Pallares","doi":"10.1039/D5NA00265F","DOIUrl":"10.1039/D5NA00265F","url":null,"abstract":"<p >Gold nanostars (AuNS) are nanoparticles with spiky structures and morphology-dependent optical features. These include strong extinction coefficients in the visible and near-infrared regions of the spectrum, which are commonly exploited for biomedical imaging and therapy. AuNS can be obtained <em>via</em> seedless protocols with Good's buffers, which are beneficial because of their simplicity and the use of biocompatible reagents. However, AuNS growth and optical properties are affected by various experimental factors during their seedless synthesis, which affects their performance in diagnosis and therapy. In this study, we develop a workflow based on machine learning models to predict AuNS optical properties. This approach includes data collection, feature selection, data generation, and model selection, resulting in predictions of the first and second localized surface plasmon resonance positions within 9 and 15% of their true values (root-mean-squared percentage error), respectively. Our results highlight the benefits of using machine learning models to infer the optical properties of AuNS from their synthesis conditions, potentially improving nanoparticle design and production for better disease diagnosis and therapy.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 13","pages":" 4117-4128"},"PeriodicalIF":4.6,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12108964/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144174224","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}
引用次数: 0
CuNi–PTC metal–organic framework: unveiling pseudocapacitive energy storage and water splitting capabilities† cu - ptc金属有机框架:揭示赝电容储能和水分解能力。
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2025-05-27 DOI: 10.1039/D5NA00300H
Samika Anand and Kalathiparambil Rajendra Pai Sunajadevi
{"title":"CuNi–PTC metal–organic framework: unveiling pseudocapacitive energy storage and water splitting capabilities†","authors":"Samika Anand and Kalathiparambil Rajendra Pai Sunajadevi","doi":"10.1039/D5NA00300H","DOIUrl":"10.1039/D5NA00300H","url":null,"abstract":"<p >Metal–organic frameworks (MOFs), owing to their distinctive structural properties and customizable functionalities, have been garnering significant attention in the pursuit of advanced energy storage and conversion technologies. In this work, a bimetallic MOF, CuNi–PTC, has been synthesized through a straightforward method. Investigations reveal its potential as a high-performance electrode material for supercapacitors and as an electrocatalyst for water splitting. The CuNi–PTC MOF features a large specific surface area, hierarchical porosity, and strong structural stability, as evidenced by spectroscopic and electron microscopy analyses. As a supercapacitor electrode material, CuNi–PTC delivers an impressive specific capacitance of 1066.24 F g<small><sup>−1</sup></small> at a current density of 1 A g<small><sup>−1</sup></small>, along with excellent cycling stability, retaining 94% of its capacity after 5000 charge–discharge cycles. Additionally, the electrocatalytic performance of CuNi–PTC for both the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) was assessed, showing overpotentials of 212 mV for the HER and 380 mV for the OER at a current density of 10 mA cm<small><sup>−2</sup></small>, along with exceptional long-term durability.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 13","pages":" 4129-4141"},"PeriodicalIF":4.6,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12110346/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144174222","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}
引用次数: 0
Giving new life to an outdated spectrofluorometer for static and time-resolved UCNP optical characterization† 为静态和时间分辨UCNP光学表征提供过时的荧光光谱仪的新生命。
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2025-05-27 DOI: 10.1039/D5NA00330J
Tomás Di Napoli, Juan M. Bujjamer, Marcos Illescas, Beatriz Barja and Hernán E. Grecco
{"title":"Giving new life to an outdated spectrofluorometer for static and time-resolved UCNP optical characterization†","authors":"Tomás Di Napoli, Juan M. Bujjamer, Marcos Illescas, Beatriz Barja and Hernán E. Grecco","doi":"10.1039/D5NA00330J","DOIUrl":"10.1039/D5NA00330J","url":null,"abstract":"<p >The obsolescence of proprietary, closed-source software and electronics renders high-quality scientific equipment inoperable, particularly affecting low-income countries where replacement costs hinder research and student training. Institutions often prioritize renewing equipment that addresses the needs of a larger user base, thereby limiting the emergence of research lines, such as up-conversion studies, that require more specific equipment. Refurbishing older equipment with open-source solutions offers a cost-effective way to extend its lifespan while introducing new functionalities. In this work, we present the refurbishment and enhancement of a 30 year-old Horiba PTI QuantaMaster 400 spectrofluorometer, retrofitted to perform not only steady-state, but also time-resolved spectral measurements. We replaced the outdated control system, which relied on proprietary ISA boards and closed-source FelixGX software running on Windows 95, with a modern Red Pitaya (RP) CPU and FPGA board running Linux. We developed a Python application that replicates the original functionality through both a graphical user interface (GUI) and an application programming interface (API). Additional improvements included replacing the monochromator motor driver with DRV8825 integrated circuits controlled by the RP's digital IO, as well as integrating photon counting through the RP's analog inputs. We added a computer controlled infrared laser to enable steady-state and time-resolved spectroscopic measurements of the upconversion process. We demonstrate such extended system capabilities by characterizing β-NaYF<small><sub>4</sub></small>:Yb<small><sup>3+</sup></small>, Er<small><sup>3+</sup></small> upconversion nanoparticles (UCNPs) in the millisecond range with microsecond resolution. The refurbished instrument now operates with open source software and hardware, offering enhanced functionality, programmability, and long-term sustainability, providing a cost-effective solution for advancing research in resource-limited settings.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 13","pages":" 4214-4220"},"PeriodicalIF":4.6,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12139447/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144248820","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}
引用次数: 0
A host–guest approach to ratiometric pH sensing using upconversion nanoparticles† 利用上转换纳米颗粒进行比例pH传感的主客体方法。
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2025-05-27 DOI: 10.1039/D5NA00145E
Ivo Rosenbusch, Marylyn Setsuko Arai, Fabio Rizzo, Andrea S. S. de Camargo and Bart Jan Ravoo
{"title":"A host–guest approach to ratiometric pH sensing using upconversion nanoparticles†","authors":"Ivo Rosenbusch, Marylyn Setsuko Arai, Fabio Rizzo, Andrea S. S. de Camargo and Bart Jan Ravoo","doi":"10.1039/D5NA00145E","DOIUrl":"10.1039/D5NA00145E","url":null,"abstract":"<p >Herein, we present a pH-sensitive nanoplatform based on Tm<small><sup>3+</sup></small>/Yb<small><sup>3+</sup></small> co-doped upconversion nanoparticles (UCNPs) functionalized with β-cyclodextrin (β-CD) and a pH-responsive nitrobenzoxadiazole dye modified with adamantane (NBD-Ad). The host–guest interaction between β-CD on the UCNP surface and Ad on NBD-Ad enables a stable, water-dispersible ratiometric pH sensor. Upon 980 nm excitation, the UCNPs emit in the UV and blue regions, which overlap with the pH-dependent absorption of NBD-Ad. This overlap induces selective quenching of UV and blue emissions <em>via</em> inner filter effect (IFE). The red emission (650 nm) remains stable and is used as an internal reference for ratiometric sensing. The sensor shows a ratiometric response (blue/red) over a pH range of 8.0–11.0 with high reproducibility. The nanoplatform demonstrates excellent reusability and selectivity even in the presence of interferents.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 13","pages":" 4142-4151"},"PeriodicalIF":4.6,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12110347/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144174206","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}
引用次数: 0
A comprehensive analysis of nanomagnetism models for the evaluation of particle energy in magnetic hyperthermia 在磁热疗中评估粒子能量的纳米磁性模型的综合分析。
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2025-05-27 DOI: 10.1039/D5NA00258C
N. Maniotis, M. Maragakis and N. Vordos
{"title":"A comprehensive analysis of nanomagnetism models for the evaluation of particle energy in magnetic hyperthermia","authors":"N. Maniotis, M. Maragakis and N. Vordos","doi":"10.1039/D5NA00258C","DOIUrl":"10.1039/D5NA00258C","url":null,"abstract":"<p >Magnetic nanoparticles (MNPs) have attracted significant research interest due to their unique magnetic properties, which differ from their bulk counterparts and enable applications in information technology, environmental protection, and biomedicine. Among these applications, magnetic particle hyperthermia (MPH) has emerged as a promising therapeutic approach for cancer treatment. This review provides a comprehensive analysis of nanomagnetism models used to evaluate the heating potential of MNPs in MPH. Specifically, we examine (i) theoretical approaches for estimating the magnetic properties of nanoparticle systems and (ii) numerical simulation strategies that predict their response to externally applied magnetic fields. Common modeling frameworks typically focus on key magnetic parameters such as total energy, magnetization, anisotropy, and hysteresis loop morphology. However, precise characterization of these properties remains challenging due to their dependence on multiple interrelated factors, including particle size, shape, composition, and interparticle interactions. To address these challenges, this review discusses various analytical and numerical models that aid in the qualitative and quantitative assessment of MNP behavior under alternating magnetic fields. By critically evaluating these methodologies, we aim to enhance the understanding of magnetic field-driven heating mechanisms and contribute to the optimization of MNPs for hyperthermia-based therapeutic applications. Looking forward, the integration of advanced multiphysics simulations, combining magnetization dynamics with biological, thermal, and fluidic environments, is anticipated to revolutionize the predictive accuracy and translational potential of MPH technologies.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 14","pages":" 4252-4269"},"PeriodicalIF":4.6,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12154557/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144285511","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}
引用次数: 0
Electrochemical investigation of Ti3C2T x (MXene), N-Ti3C2T x , and the Ti3C2T x /Co3O4 hybrid composite deposited on carbon cloth for use as anode materials in flexible supercapacitors. 碳布上沉积ti3c2tx (MXene)、n - ti3c2tx和ti3c2tx /Co3O4杂化复合材料作为柔性超级电容器负极材料的电化学研究
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2025-05-27 DOI: 10.1039/d4na01024h
Lan Nguyen, Adnan Ali, Brahim Aissa, Sosiawati Teke, Roshan Mangal Bhattarai, Avik Denra, Oai Quoc Vu, Young Sun Mok
{"title":"Electrochemical investigation of Ti<sub>3</sub>C<sub>2</sub>T <sub><i>x</i></sub> (MXene), N-Ti<sub>3</sub>C<sub>2</sub>T <sub><i>x</i></sub> , and the Ti<sub>3</sub>C<sub>2</sub>T <sub><i>x</i></sub> /Co<sub>3</sub>O<sub>4</sub> hybrid composite deposited on carbon cloth for use as anode materials in flexible supercapacitors.","authors":"Lan Nguyen, Adnan Ali, Brahim Aissa, Sosiawati Teke, Roshan Mangal Bhattarai, Avik Denra, Oai Quoc Vu, Young Sun Mok","doi":"10.1039/d4na01024h","DOIUrl":"10.1039/d4na01024h","url":null,"abstract":"<p><p>Supercapacitors have been studied as a potential complementary technology for rechargeable batteries, fuel cells, and dielectric capacitors. Wearable energy storage systems need freestanding, flexible electrodes for maximum functioning. Optimal energy storage system performance demands an optimal balance between mechanical component flexibility and electrode energy storage and release efficiency. This work specifically focuses on investigation and comparison of the electrochemical performance of the synthesized Ti<sub>3</sub>C<sub>2</sub>T <sub><i>x</i></sub> , N-Ti<sub>3</sub>C<sub>2</sub>T <sub><i>x</i></sub> , and the Ti<sub>3</sub>C<sub>2</sub>T <sub><i>x</i></sub> /Co<sub>3</sub>O<sub>4</sub> hybrid composite. Co<sub>3</sub>O<sub>4</sub> NPs have been synthesized using an innovative and cost-effective novel synthesis route employing a \"microplasma discharge reactor\". This offers significant benefits, including the effective prevention of hazardous reducing agent generation in comparison to other routes. Upon exposure to 1 A g<sup>-1</sup> current density, the Ti<sub>3</sub>C<sub>2</sub>T <sub><i>x</i></sub> /Co<sub>3</sub>O<sub>4</sub> hybrid composite electrode demonstrates a maximum gravimetric capacity of 128 F g<sup>-1</sup> and a specific capacitance of 576.7 F g<sup>-1</sup>, exhibiting a significant 95.06% increase in specific capacitance compared to Ti<sub>3</sub>C<sub>2</sub>T <sub><i>x</i></sub> . Furthermore, from the kinetic analysis of the CV curves, it has been noticed that the contributions of the diffusion-controlled and pseudocapacitive-controlled processes are 60% and 40%, respectively, in the charge storage for the applied Ti<sub>3</sub>C<sub>2</sub>T <sub><i>x</i></sub> /Co<sub>3</sub>O<sub>4</sub> hybrid composite electrode.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":4.6,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12282667/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144699045","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}
引用次数: 0
Synthesis methods, structure, and recent trends of ZIF-8-based materials in the biomedical field† zif -8基材料在生物医学领域的合成方法、结构及最新发展趋势
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2025-05-27 DOI: 10.1039/D4NA01015A
Thuan Van Tran, Hoang Huy Dang, Huy Nguyen, Ngoan Thi Thao Nguyen, Dai Hai Nguyen and Thuy Thi Thanh Nguyen
{"title":"Synthesis methods, structure, and recent trends of ZIF-8-based materials in the biomedical field†","authors":"Thuan Van Tran, Hoang Huy Dang, Huy Nguyen, Ngoan Thi Thao Nguyen, Dai Hai Nguyen and Thuy Thi Thanh Nguyen","doi":"10.1039/D4NA01015A","DOIUrl":"10.1039/D4NA01015A","url":null,"abstract":"<p >Zeolitic imidazolate framework-8 (ZIF-8) is a highly porous material with remarkable structural properties and high drug-loading capacity, and hence this material presents as an exceptional candidate for advanced drug delivery systems. Herein, we comprehensively review the recent developments in ZIF-8 synthesis techniques and critically discuss innovative approaches such as the use of green solvents and advanced methods such as microwave- and ultrasound-assisted syntheses. The multifunctional applications of ZIF-8-based biomaterials in biomedical engineering are critically explored with their pivotal roles in antibacterial and anticancer therapies, drug delivery systems, bone tissue engineering, and diagnostic platforms such as biosensing and bioimaging. The present review also clarifies some innovations of ZIF-8-based materials in pH-sensitive and glucose-responsive drug delivery systems and scaffolds for bone regeneration. Despite these promising advancements, we analyze critical concerns, such as the release of Zn(<small>II</small>) ions, potential cytotoxicity, and biocompatibility challenges, which remain significant hurdles to the broader adoption of ZIF-8. Addressing these outlined challenges may be necessary in realizing the potential of ZIF-8 in biomedical applications.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 13","pages":" 3941-3960"},"PeriodicalIF":4.6,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12109618/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144174249","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}
引用次数: 0
Molecular engineering of gold nanocluster properties via peptide ligand charge state and topological modulation† 基于肽配体电荷态和拓扑调节的金纳米团簇性质的分子工程研究。
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2025-05-26 DOI: 10.1039/D5NA00324E
Pakawat Toomjeen, Unnop Srikulwong, Adulvit Chuaephon, Witthawat Phanchai, Cherdpong Choodet and Theerapong Puangmali
{"title":"Molecular engineering of gold nanocluster properties via peptide ligand charge state and topological modulation†","authors":"Pakawat Toomjeen, Unnop Srikulwong, Adulvit Chuaephon, Witthawat Phanchai, Cherdpong Choodet and Theerapong Puangmali","doi":"10.1039/D5NA00324E","DOIUrl":"10.1039/D5NA00324E","url":null,"abstract":"<p >The functionalization of gold nanoclusters (AuNCs) with peptides offers a promising strategy for tuning their electronic and optical properties, making them suitable for applications in bioimaging, sensing, and photodynamic therapy. However, the influence of peptide structure, charge state, and length on ligand-to-metal charge transfer (LMCT) and electronic transitions is not yet fully comprehended. In this study, we employ density functional theory (DFT) calculations to systematically investigate the role of linear and cyclic peptides in modulating the optical and electronic properties of AuNCs. In addition, interfragment charge transfer (IFCT) analysis is performed to quantify the charge redistribution between the peptide ligands and the AuNC core. Our findings reveal that zwitterionic peptides exhibit the most significant LMCT, leading to red-shifted absorption peaks and enhanced charge delocalization, while canonical and cyclic peptides display more localized electronic states with reduced charge transfer. Moreover, longer peptide chains, particularly in zwitterionic forms, facilitate increased electronic coupling with the AuNC core, amplifying their optical response. Despite variations in the peptide structure, the AuNC core remains structurally stable, ensuring consistent ligand–core electronic interactions. The IFCT results further confirm that peptide length and structural forms strongly influence charge transfer dynamics, with tetrapeptides exhibiting greater charge redistribution compared to tripeptides. These insights provide a fundamental foundation for the rational design of peptide-functionalized AuNCs with tailored optical and electronic properties. The ability to fine-tune the peptide structure to optimize charge transfer makes these nanoclusters highly promising for biomedical applications, including fluorescence imaging, targeted drug delivery, and molecular sensing. This study advances our understanding of the interactions between peptides and AuNCs and provides the basis for future experimental validation and application-driven modifications.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 14","pages":" 4367-4380"},"PeriodicalIF":4.6,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12143301/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144248822","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}
引用次数: 0
Optimizing superparamagnetic ferrite nanoparticles: microwave-assisted vs. thermal decomposition synthesis methods† 优化超顺磁性铁氧体纳米颗粒:微波辅助与热分解合成方法。
IF 4.6 3区 材料科学
Nanoscale Advances Pub Date : 2025-05-26 DOI: 10.1039/D5NA00244C
Kimia Moghaddari, Lars Schumacher, Rainer Pöttgen and Guido Kickelbick
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