Pub Date : 2025-01-30DOI: 10.1016/j.cplett.2025.141920
Fabrizio Sordello
Exclusion-zone water has been proposed to explain anomalous behavior of water compared with other liquids, like exceptionally large capacitance measured at polarized Pt electrodes. Conventional electrochemistry theory can account for the experimental data without introducing a novel water phase stable at room temperature.
{"title":"Established electrochemistry theory rules out the existence of exclusion-zone water at polarized Pt electrodes","authors":"Fabrizio Sordello","doi":"10.1016/j.cplett.2025.141920","DOIUrl":"10.1016/j.cplett.2025.141920","url":null,"abstract":"<div><div>Exclusion-zone water has been proposed to explain anomalous behavior of water compared with other liquids, like exceptionally large capacitance measured at polarized Pt electrodes. Conventional electrochemistry theory can account for the experimental data without introducing a novel water phase stable at room temperature.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"865 ","pages":"Article 141920"},"PeriodicalIF":2.8,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164318","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-29DOI: 10.1016/j.cplett.2025.141915
Jiaoyang Hao , Lin Tan , Jiaqi Xu , Xiaowei Ma
Metal organic frameworks (MOFs) derived materials have attracted a lot of attention in the field of electromagnetic wave (EMW) absorption. In this regard, we improved the EMW absorption performance of Ni-based MOF derived materials by introducing sulfur and nitrogen dual-doped graphene (N,S-GS), which possesses good electrical conductivity. The minimum reflection loss (RLmin) of Ni/C/N,S-GS can reach −51.4 dB at 10.1 GHz when the absorber thickness is only 2.43 mm, with an effective absorption bandwidth (EAB) of 3.04 GHz. This work provides us with a novel strategy for the synthesis of composites with high-performance microwave absorption for practical applications.
{"title":"MOF-derived Ni/N,S dual-doped graphene composites as high-performance microwave absorber","authors":"Jiaoyang Hao , Lin Tan , Jiaqi Xu , Xiaowei Ma","doi":"10.1016/j.cplett.2025.141915","DOIUrl":"10.1016/j.cplett.2025.141915","url":null,"abstract":"<div><div>Metal organic frameworks (MOFs) derived materials have attracted a lot of attention in the field of electromagnetic wave (EMW) absorption. In this regard, we improved the EMW absorption performance of Ni-based MOF derived materials by introducing sulfur and nitrogen dual-doped graphene (N,S-GS), which possesses good electrical conductivity. The minimum reflection loss (RL<sub>min</sub>) of Ni/C/N,S-GS can reach −51.4 dB at 10.1 GHz when the absorber thickness is only 2.43 mm, with an effective absorption bandwidth (EAB) of 3.04 GHz. This work provides us with a novel strategy for the synthesis of composites with high-performance microwave absorption for practical applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"864 ","pages":"Article 141915"},"PeriodicalIF":2.8,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143095071","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-28DOI: 10.1016/j.cplett.2025.141912
Marcel David Fabian , Eran Rabani , Roi Baer
This work presents new Gaussian single- and double-zeta basis sets optimized for stochastic density functional theory (sDFT) using real-space auxiliary grids. Previous studies showed standard basis sets like STO-3G and 6-31G are sub-optimal for this approach. Our basis set’s Gaussian-type orbitals (GTOs) resemble norm-conserving pseudo-orbitals for H, C, N, O, F, and Si, but minimize real-space and momentum-space support. These basis sets achieve accuracy comparable to established sets while offering improved efficiency for sDFT calculations with auxiliary grids.
{"title":"Compact Gaussian basis sets for stochastic DFT calculations","authors":"Marcel David Fabian , Eran Rabani , Roi Baer","doi":"10.1016/j.cplett.2025.141912","DOIUrl":"10.1016/j.cplett.2025.141912","url":null,"abstract":"<div><div>This work presents new Gaussian single- and double-zeta basis sets optimized for stochastic density functional theory (sDFT) using real-space auxiliary grids. Previous studies showed standard basis sets like STO-3G and 6-31G are sub-optimal for this approach. Our basis set’s Gaussian-type orbitals (GTOs) resemble norm-conserving pseudo-orbitals for H, C, N, O, F, and Si, but minimize real-space and momentum-space support. These basis sets achieve accuracy comparable to established sets while offering improved efficiency for sDFT calculations with auxiliary grids.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"865 ","pages":"Article 141912"},"PeriodicalIF":2.8,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143238420","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-27DOI: 10.1016/j.cplett.2025.141913
Kirkland Sheriff , Weixong Liang , Subhadra Yerra , Dino Sulejmanovic , Christopher Nelson , Andrew Lupini , Shiou-Jyh Hwu , Buta Singh , Ya-Ping Sun
Carbon dots are classically defined as small carbon nanoparticles (CNPs) with effective surface passivation, which has been accomplished predominantly by surface organic functionalization. In the current work, the passivation is achieved by the surface coating of CNPs with nanoscale TiO2 for CNP/TiO2 core/shell nanostructures, which are analogous to conventional semiconductor core/shell quantum dots (QDs). The TiO2 capping of CNPs results in substantial enhancements in the fluorescence quantum yields, also analogous to the similar enhancements famously known for the semiconductor QDs. Mechanistic implications of the findings, including the associated further validation on the classical definition of carbon dots, are discussed.
{"title":"Carbon dots from surface-capping/passivation of small carbon nanoparticles with nanoscale titanium dioxide","authors":"Kirkland Sheriff , Weixong Liang , Subhadra Yerra , Dino Sulejmanovic , Christopher Nelson , Andrew Lupini , Shiou-Jyh Hwu , Buta Singh , Ya-Ping Sun","doi":"10.1016/j.cplett.2025.141913","DOIUrl":"10.1016/j.cplett.2025.141913","url":null,"abstract":"<div><div>Carbon dots are classically defined as small carbon nanoparticles (CNPs) with effective surface passivation, which has been accomplished predominantly by surface organic functionalization. In the current work, the passivation is achieved by the surface coating of CNPs with nanoscale TiO<sub>2</sub> for CNP/TiO<sub>2</sub> core/shell nanostructures, which are analogous to conventional semiconductor core/shell quantum dots (QDs). The TiO<sub>2</sub> capping of CNPs results in substantial enhancements in the fluorescence quantum yields, also analogous to the similar enhancements famously known for the semiconductor QDs. Mechanistic implications of the findings, including the associated further validation on the classical definition of carbon dots, are discussed.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"864 ","pages":"Article 141913"},"PeriodicalIF":2.8,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143104729","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-27DOI: 10.1016/j.cplett.2025.141890
S.J. Rodríguez-Sotelo, S. Kozuch
Quantum tunneling in degenerate double-well molecular systems has two mutually exclusive observables: the delocalized, coherent energy splitting (E01) and the localized, decoherent, non-stationary rearrangement rate constant (k). Although incompatible, both depend on similar factors, with sources suggesting linear or quadratic relationships. Our comparison between the experimental E01 values and small-curvature tunneling computed k values supports the quadratic model. The agreement between experimental and computational results also supports the applied tunneling protocol. We discuss how the quadratic formula applies to the decoherent regime, typical in “chemical” tunneling, while the linear model describes quantum probability fluctuations between wells under coherent tunneling.
{"title":"Tunneling splitting energy vs. tunneling rate constant: An empirical computational corroboration","authors":"S.J. Rodríguez-Sotelo, S. Kozuch","doi":"10.1016/j.cplett.2025.141890","DOIUrl":"10.1016/j.cplett.2025.141890","url":null,"abstract":"<div><div>Quantum tunneling in degenerate double-well molecular systems has two mutually exclusive observables: the delocalized, coherent energy splitting (<span><math><mi>Δ</mi></math></span>E<sub>01</sub>) and the localized, decoherent, non-stationary rearrangement rate constant (<em>k</em>). Although incompatible, both depend on similar factors, with sources suggesting linear or quadratic relationships. Our comparison between the experimental <span><math><mi>Δ</mi></math></span>E<sub>01</sub> values and small-curvature tunneling computed <em>k</em> values supports the quadratic model. The agreement between experimental and computational results also supports the applied tunneling protocol. We discuss how the quadratic formula applies to the decoherent regime, typical in “chemical” tunneling, while the linear model describes quantum probability fluctuations between wells under coherent tunneling.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"864 ","pages":"Article 141890"},"PeriodicalIF":2.8,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143279801","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}
Pub Date : 2025-01-27DOI: 10.1016/j.cplett.2025.141907
Bramantya Bramantya , Borys Ośmiałowski , Robert Zaleśny
In the present work we studied the set centrosymmetric organoboron complexes containing BF groups. To that end, we employed ab initio quantum chemistry methods (RI-CC2 method and cc-pVDZ basis set) to study the symmetry-allowed electronic two-photon transition to the lowest excited state of symmetry, considering both the effect of core topology as well as substituent. The results indicate that substituents with strong electron-donating properties are the most optimal ones as far as the maximization of two-photon transition strength is concerned. The resulting D-A-A-D architecture leads to the two-photon absorption cross-section values reaching 3000 GM.
{"title":"Computational insights into two-photon absorption of centrosymmetric organoboron complexes","authors":"Bramantya Bramantya , Borys Ośmiałowski , Robert Zaleśny","doi":"10.1016/j.cplett.2025.141907","DOIUrl":"10.1016/j.cplett.2025.141907","url":null,"abstract":"<div><div>In the present work we studied the set centrosymmetric organoboron complexes containing BF<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> groups. To that end, we employed <em>ab initio</em> quantum chemistry methods (RI-CC2 method and cc-pVDZ basis set) to study the symmetry-allowed electronic two-photon transition to the lowest excited state of <span><math><mrow><msup><mrow></mrow><mrow><mn>1</mn></mrow></msup><msub><mrow><mi>A</mi></mrow><mrow><mi>g</mi></mrow></msub></mrow></math></span> symmetry, considering both the effect of core topology as well as substituent. The results indicate that substituents with strong electron-donating properties are the most optimal ones as far as the maximization of two-photon transition strength is concerned. The resulting D-A-A-D architecture leads to the two-photon absorption cross-section values reaching 3000 GM.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"864 ","pages":"Article 141907"},"PeriodicalIF":2.8,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143104734","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}
Pub Date : 2025-01-27DOI: 10.1016/j.cplett.2025.141900
Bisma Asghar , M. Usman Saeed , Laraib Sajid , Shamiala Pervaiz , Sehrish Khan , Zeeshan Ali , Aamir Khan , Zafar Ullah , Hosam O. Elansary , Y. Saeed
<div><div>In this study, several intriguing double antiperovskite (DAP) materials with amazing optoelectronic and photovoltaic properties have been investigated. Here, the structural, electronic, elastic, optical, thermal, and photocatalytic behavior of newly proposed double antiperovskites <span><math><mrow><mi>L</mi><msub><mrow><mi>i</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>A</mi><mi>g</mi><mi>B</mi><mi>i</mi><msub><mrow><mi>X</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> (where X = Cl, Br, and I) are thoroughly investigated using density functional theory (DFT). Firstly, the materials under study showed outstanding structural stability and mechanical characteristics including elastic constants (Cij), Young’s modulus (Y), bulk modulus (B), shear modulus (G), and Poisson’s ratio. Furthermore, the investigated materials exhibit remarkable electronic and optical characteristics, including electronic band structure, density of states, refractive index, extinction coefficient, dielectric function, and reflectivity. For <span><math><mrow><mi>L</mi><msub><mrow><mi>i</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>A</mi><mi>g</mi><mi>B</mi><mi>i</mi><msub><mrow><mi>X</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> (X = Cl, Br, I), reduced bandgap values of 1.33 eV, 1.27 eV, and 1.21 eV have been reported, respectively. Optical characteristics display considerable light absorption coefficients in the infrared and visible light bands. The heat capacity (<span><math><msub><mrow><mi>C</mi></mrow><mrow><mi>V</mi></mrow></msub></math></span>) and Debye temperature (<span><math><msub><mrow><mi>Θ</mi></mrow><mrow><mi>D</mi></mrow></msub></math></span>) were computed for thermodynamic analysis. In this context, the redox potential and electron–hole recombination rate of the materials under investigation serve as key indicators of their photocatalytic properties, providing valuable insights into their ability to facilitate chemical reactions driven by light. Here, newly suggested double antiperovskites <span><math><mrow><mi>L</mi><msub><mrow><mi>i</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>A</mi><mi>g</mi><mi>B</mi><mi>i</mi><mi>C</mi><msub><mrow><mi>l</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span>, <span><math><mrow><mi>L</mi><msub><mrow><mi>i</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>A</mi><mi>g</mi><mi>B</mi><mi>i</mi><mi>B</mi><msub><mrow><mi>r</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span>, and <span><math><mrow><mi>L</mi><msub><mrow><mi>i</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>A</mi><mi>g</mi><mi>B</mi><mi>i</mi><msub><mrow><mi>I</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> having indirect reduced band gap values less than the parent organic–inorganic perovskite MAPI (<span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span>=1.6eV) and pre-existing double perovskite <span><math><mrow><mi>L</mi><msub><mrow><mi>i</mi></mrow><mrow><mn>2</m
{"title":"AB-initio study of electronic, elastic, and optical properties of double antiperovskite, Li6AgBiX2 (X = Cl, Br, I)","authors":"Bisma Asghar , M. Usman Saeed , Laraib Sajid , Shamiala Pervaiz , Sehrish Khan , Zeeshan Ali , Aamir Khan , Zafar Ullah , Hosam O. Elansary , Y. Saeed","doi":"10.1016/j.cplett.2025.141900","DOIUrl":"10.1016/j.cplett.2025.141900","url":null,"abstract":"<div><div>In this study, several intriguing double antiperovskite (DAP) materials with amazing optoelectronic and photovoltaic properties have been investigated. Here, the structural, electronic, elastic, optical, thermal, and photocatalytic behavior of newly proposed double antiperovskites <span><math><mrow><mi>L</mi><msub><mrow><mi>i</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>A</mi><mi>g</mi><mi>B</mi><mi>i</mi><msub><mrow><mi>X</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> (where X = Cl, Br, and I) are thoroughly investigated using density functional theory (DFT). Firstly, the materials under study showed outstanding structural stability and mechanical characteristics including elastic constants (Cij), Young’s modulus (Y), bulk modulus (B), shear modulus (G), and Poisson’s ratio. Furthermore, the investigated materials exhibit remarkable electronic and optical characteristics, including electronic band structure, density of states, refractive index, extinction coefficient, dielectric function, and reflectivity. For <span><math><mrow><mi>L</mi><msub><mrow><mi>i</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>A</mi><mi>g</mi><mi>B</mi><mi>i</mi><msub><mrow><mi>X</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> (X = Cl, Br, I), reduced bandgap values of 1.33 eV, 1.27 eV, and 1.21 eV have been reported, respectively. Optical characteristics display considerable light absorption coefficients in the infrared and visible light bands. The heat capacity (<span><math><msub><mrow><mi>C</mi></mrow><mrow><mi>V</mi></mrow></msub></math></span>) and Debye temperature (<span><math><msub><mrow><mi>Θ</mi></mrow><mrow><mi>D</mi></mrow></msub></math></span>) were computed for thermodynamic analysis. In this context, the redox potential and electron–hole recombination rate of the materials under investigation serve as key indicators of their photocatalytic properties, providing valuable insights into their ability to facilitate chemical reactions driven by light. Here, newly suggested double antiperovskites <span><math><mrow><mi>L</mi><msub><mrow><mi>i</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>A</mi><mi>g</mi><mi>B</mi><mi>i</mi><mi>C</mi><msub><mrow><mi>l</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span>, <span><math><mrow><mi>L</mi><msub><mrow><mi>i</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>A</mi><mi>g</mi><mi>B</mi><mi>i</mi><mi>B</mi><msub><mrow><mi>r</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span>, and <span><math><mrow><mi>L</mi><msub><mrow><mi>i</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>A</mi><mi>g</mi><mi>B</mi><mi>i</mi><msub><mrow><mi>I</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> having indirect reduced band gap values less than the parent organic–inorganic perovskite MAPI (<span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span>=1.6eV) and pre-existing double perovskite <span><math><mrow><mi>L</mi><msub><mrow><mi>i</mi></mrow><mrow><mn>2</m","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"864 ","pages":"Article 141900"},"PeriodicalIF":2.8,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143095066","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Using the improved Manning-Rosen and harmonic oscillator potentials to model the symmetric, asymmetric, and degenerate bending vibrational modes in linear triatomic molecules, equations are developed to assess enthalpy, Gibbs free energy, isobaric heat capacity, and entropy based on the partition function of the system. These formulations are applied to evaluate the thermodynamic properties of linear triatomic molecules such as BeF2, CNC, COS, and MgCl2. The models yield average percentage absolute deviations (APAD) of less than 1 % when compared to experimental data for most molecules. The data are consistent with existing literature on triatomic molecules.
{"title":"Theoretical models for the thermodynamic properties of linear triatomic molecules","authors":"E.S. Eyube , C.R. Makasson , E. Omugbe , H.S. Bayel , E.P. Inyang , A.M. Tahir , C.A. Onate","doi":"10.1016/j.cplett.2025.141918","DOIUrl":"10.1016/j.cplett.2025.141918","url":null,"abstract":"<div><div>Using the improved Manning-Rosen and harmonic oscillator potentials to model the symmetric, asymmetric, and degenerate bending vibrational modes in linear triatomic molecules, equations are developed to assess enthalpy, Gibbs free energy, isobaric heat capacity, and entropy based on the partition function of the system. These formulations are applied to evaluate the thermodynamic properties of linear triatomic molecules such as BeF<sub>2</sub>, CNC, COS, and MgCl<sub>2</sub>. The models yield average percentage absolute deviations (APAD) of less than 1 % when compared to experimental data for most molecules. The data are consistent with existing literature on triatomic molecules.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"864 ","pages":"Article 141918"},"PeriodicalIF":2.8,"publicationDate":"2025-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143095069","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Boron nitride quantum dots (BNQDs) have emerged as promising materials due to their stability, oxidation resistance, and low toxicity. In this study, BNQDs were successfully synthesized via a simple hydrothermal method. FE-TEM, EDX, and XPS analyses confirmed spherical BNQDs with an average diameter below 5 nm. Photoluminescence analysis revealed concentration-dependent quenching with Cu2+ ions attributed to electron transfer mechanisms. The BNQDs demonstrated excellent water dispersion, outstanding photoluminescence, and high effectiveness as fluorescent probes for Cu2+ detection. With low-cost fabrication, straightforward synthesis, and remarkable selectivity, BNQDs hold significant potential for applications in environmental monitoring, water quality assessment, and advanced sensing technologies.
{"title":"Boron nitride quantum dots for the efficient detection of Cu2+ based on photoluminescence spectroscopy","authors":"Sarawut Kondee , Tanatsaparn Tithito , Gasidit Panomsuwan , Adisorn Tuantranont , Chatchawal Wongchoosuk","doi":"10.1016/j.cplett.2025.141919","DOIUrl":"10.1016/j.cplett.2025.141919","url":null,"abstract":"<div><div>Boron nitride quantum dots (BNQDs) have emerged as promising materials due to their stability, oxidation resistance, and low toxicity. In this study, BNQDs were successfully synthesized via a simple hydrothermal method. FE-TEM, EDX, and XPS analyses confirmed spherical BNQDs with an average diameter below 5 nm. Photoluminescence analysis revealed concentration-dependent quenching with Cu<sup>2+</sup> ions attributed to electron transfer mechanisms. The BNQDs demonstrated excellent water dispersion, outstanding photoluminescence, and high effectiveness as fluorescent probes for Cu<sup>2+</sup> detection. With low-cost fabrication, straightforward synthesis, and remarkable selectivity, BNQDs hold significant potential for applications in environmental monitoring, water quality assessment, and advanced sensing technologies.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"864 ","pages":"Article 141919"},"PeriodicalIF":2.8,"publicationDate":"2025-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143104731","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-01-26DOI: 10.1016/j.cplett.2025.141917
Shin Uchiyama, Hiroshi Yao
We investigate optical and magnetic circular dichroism (MCD) properties of chemically synthesized ReO3 nanoparticles with cube-like morphology. The nanoparticles show a broad extinction peak at 730–770 nm ascribable to the localized surface plasmon resonance (LSPR) response, whereas a plasmonic bisignate MCD signal with profile asymmetry is found. The asymmetric MCD profile originates from the nanoparticle aggregation. Notably, despite a significantly broad visible-resonant spectral linewidth of ReO3, the maximum MCD activity is about twice as high as that of typical Au nanoparticles, suggesting that ReO3 can be a promising candidate for alternative magnetoplasmonic materials other than Au in the visible region.
{"title":"Plasmon-induced high magnetic circular dichroism (MCD) activity of intrinsically metallic rhenium trioxide (ReO3) nanoparticles in the visible region","authors":"Shin Uchiyama, Hiroshi Yao","doi":"10.1016/j.cplett.2025.141917","DOIUrl":"10.1016/j.cplett.2025.141917","url":null,"abstract":"<div><div>We investigate optical and magnetic circular dichroism (MCD) properties of chemically synthesized ReO<sub>3</sub> nanoparticles with cube-like morphology. The nanoparticles show a broad extinction peak at 730–770 nm ascribable to the localized surface plasmon resonance (LSPR) response, whereas a plasmonic bisignate MCD signal with profile asymmetry is found. The asymmetric MCD profile originates from the nanoparticle aggregation. Notably, despite a significantly broad visible-resonant spectral linewidth of ReO<sub>3</sub>, the maximum MCD activity is about twice as high as that of typical Au nanoparticles, suggesting that ReO<sub>3</sub> can be a promising candidate for alternative magnetoplasmonic materials other than Au in the visible region.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"864 ","pages":"Article 141917"},"PeriodicalIF":2.8,"publicationDate":"2025-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143104730","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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