Chemical Physics Letters最新文献

{"title":"Nb11O15−. As a persistent spherical antiaromatic cluster","authors":"Peter L. Rodríguez-Kessler ,&nbsp;Alvaro Muñoz-Castro","doi":"10.1016/j.cplett.2024.141687","DOIUrl":"10.1016/j.cplett.2024.141687","url":null,"abstract":"<div><div>The formation of persistent molecular units for further materials requires acquiring insights into the rich versatility of available species. The Nb₁₁O₁₅⁻ cluster exhibits a sizable frontier orbital gap with particular stability. Its electronic structure denotes a partially filled 1F superatomic shell, not fulfilling the 2(<em>N</em> + 1)² Hirsh rule for spherical aromatic species. Our results unravel a spherical antiaromatic behavior, which is scarce in literature. Furthermore, to gain a fundamental understanding of the accounted results, both diamagnetic and paramagnetic contributions to the overall magnetic behavior are discussed. Thus, Nb₁₁O₁₅⁻ is an interesting <em>oxo</em>-bridged cluster, featuring spherical antiaromaticity as a stable cluster unit.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141687"},"PeriodicalIF":2.8,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530464","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}

{"title":"The crystal structure and characteristics of chlorine trifluoride under high-pressure","authors":"Shiyu Xing ,&nbsp;Xuying Wang ,&nbsp;Tao Wang ,&nbsp;Yan Yan ,&nbsp;Yong Sun ,&nbsp;Peifang Li","doi":"10.1016/j.cplett.2024.141689","DOIUrl":"10.1016/j.cplett.2024.141689","url":null,"abstract":"<div><div>In the article, the first-principles and particle swarm optimization methods are used to predict the high-pressure structure of ClF₃ with the space groups <em>P</em>1 (phase I), <em>P</em>2₁/<em>c</em> (phase II), <em>P</em> <span><math><mover><mrow><mn>1</mn></mrow><mrow><mo>¯</mo></mrow></mover></math></span> (phase III), and <em>Imma</em> (phase IV). Shows transition sequence. Calculates phonons and elastic constants. Finds ClF₃ becomes metallic at 297 GPa. Phases II and IV meet stability criteria. All but phase I are dynamically stable.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141689"},"PeriodicalIF":2.8,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530463","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}

{"title":"Unveiling the role of external electric field on the charge transport and excited-state properties of high T1 host for blue OLED devices","authors":"Sunwoo Kang ,&nbsp;Taekyung Kim","doi":"10.1016/j.cplett.2024.141688","DOIUrl":"10.1016/j.cplett.2024.141688","url":null,"abstract":"<div><div>Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations were performed to understand the effect of the external electric field (EEF) on the reorganization (<em>λ</em>) and the lowest triplet excited-state (T₁) energies of high T₁ blue host materials. Depending on the direction and the strength of the external electric field (EEF), the positive and negative changes of hole and electron <em>λ(_h</em> and <em>λ _e</em>) values were found in these materials. More importantly, <em>λ _e</em> seems to be more sensitive than <em>λ _h</em> values under the EEF. It is also noticed that the calculated T₁ energies are meaningfully changed in the application of EEF_x and EEF_y. In contrast, the effect of EEF_z on the T₁ energies can be negligible. From the results of theoretical investigation, the obvious evidence related to the influence of EEF on the charge transport and excited-state properties of high T₁ blue host materials were obtained. In the present work, we expect that our theoretical study will provide new insight into understanding the influence of EEF as a key player in manipulating essential properties of the high T₁ blue host material during the electrical operation.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141688"},"PeriodicalIF":2.8,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142445344","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}

{"title":"TDDFT elucidating the PET-Inhibition Mediated fluorescence enhancement in a Cysteine probe","authors":"You-Qian Ma ,&nbsp;Hang Zhang ,&nbsp;Yan Zhang ,&nbsp;Ning Zhao ,&nbsp;Ling-Ling Lu ,&nbsp;Dong Liu ,&nbsp;Guang-Yue Li","doi":"10.1016/j.cplett.2024.141683","DOIUrl":"10.1016/j.cplett.2024.141683","url":null,"abstract":"<div><div>TDDFT has been used to confirm the cysteine-sensing mechanism of a reported fluorescent probe (Talanta, 2020, 220, 12136). Frontier molecular orbital analysis showed that the probe underwent a PET process from quinazolinone to acryloyl, which made the fluorescence quenched together with nonplanar structure. Cysteine removed the acryloyl moiety and inhibited the PET process. The planar geometry of the probe-cysteine product enlarged the conjugated system and enhanced the green fluorescence of the fluorophore. Moreover, the charge redistribution also led to the excited-state proton transfer process, ultimately enhanced the fluorescence intensity and a notable Stocks shift.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141683"},"PeriodicalIF":2.8,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142442843","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}

{"title":"Enhanced band gap energy of one-pot mechano-synthesized Ag3PO4 for Orange G photodegradation under visible light irradiation: An in-depth experimental and DFT studies","authors":"Ali Ait Baha ,&nbsp;Nabil Khossossi ,&nbsp;Omar Lakbita ,&nbsp;Younes Brahmi ,&nbsp;Yassine El Mernissi ,&nbsp;Taoufyq Aziz ,&nbsp;Abdeljalil Benlhachemi ,&nbsp;Bahcine Bakiz ,&nbsp;Hicham Abou Oualid","doi":"10.1016/j.cplett.2024.141681","DOIUrl":"10.1016/j.cplett.2024.141681","url":null,"abstract":"<div><div>The present study highlights the efficiency of Ag₃PO₄ photocatalyst with a band gap of 2.25 eV, synthesized by a green and one-pot simple mechanochemical method, towards photodegradation of orange G under visible irradiation. The phase structure, morphology, and optical properties of mechano-synthesized Ag₃PO₄ were investigated using X-ray diffraction, Scanning Electron Microscopy, Thermogravimetric Analysis, Fourier Transform Infrared, the Brunauer-Emmet-Teller surface area, and UV–vis diffuse reflectance spectroscopy. DFT calculations were also conducted for band gap energy prediction. The photocatalytic activity of the sample was evaluated using a central composite design for surface response methodology (CCD-RSM) to determine the optimal conditions for Orange G (OG) removal. The photocatalytic activity of Ag₃PO₄ was approximately 93 % within 20 min of reaction under irradiation for 24.6 mg/L and 11 mg/L of Ag₃PO₄ and Orange G, respectively. Trapping experiments confirmed that peroxides and hydroxyl radicals are the dominant active species in the photodegradation process.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141681"},"PeriodicalIF":2.8,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142445345","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}

{"title":"Enhancing hydrogen oxidation by Modulating Ru species on Ni3N@Mo2C through a Support-Induced Strategy","authors":"Albert Akeno Nyaaba,&nbsp;Yao Peng,&nbsp;Ziliang Kang,&nbsp;Hina Naz,&nbsp;Subramanian Premlatha,&nbsp;Zhenyuan Ji,&nbsp;Stennard Leetroy George,&nbsp;Guoxing Zhu","doi":"10.1016/j.cplett.2024.141682","DOIUrl":"10.1016/j.cplett.2024.141682","url":null,"abstract":"<div><div>The use of hydrogen as an intermediator to convert and store electrochemical energy has been a subject of significant interest and focus. Unfortunately, the slow alkaline hydrogen oxidation reaction (HOR) is a barrier to further development of hydrogen–oxygen fuel cells. Ruthenium (Ru) has recently been investigated as a possible replacement for platinum (Pt) catalyst in the HOR because of the similar hydrogen binding energy (HBE) to Pt. Herein, Ru species was loaded on Ni₃N@Mo₂C support, which was used as an electrocatalyst for HOR. The catalyst presents an exchange current density and kinetic current densities of 3.05 and 4.76 mA cm_disk⁻² that are 2 and 1.4 times greater than that of commercial Pt/C, respectively. The findings indicate that the Ni₃N@Mo₂C support reduces the hydrogen binding energy on Ru sites. This improves the Volmer step for HOR and increases the catalytic activity. This study thus provides some guidance in the designing of HOR catalysts for efficient hydrogen energy conversion.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141682"},"PeriodicalIF":2.8,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142442844","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}

{"title":"Molecular modelling of active oil droplet propulsion: Insights from dissipative particle dynamics simulation","authors":"Ken Sasaki ,&nbsp;Yuuki Ishiwatari ,&nbsp;Kazuki Ueno ,&nbsp;Tomoya Kojima ,&nbsp;Taisuke Banno ,&nbsp;Noriyoshi Arai","doi":"10.1016/j.cplett.2024.141680","DOIUrl":"10.1016/j.cplett.2024.141680","url":null,"abstract":"<div><div>This study employed dissipative particle dynamics (DPD) simulations to investigate the self-propelled motion of oil droplets in water–oil–surfactant systems. It is the first attempt to replicate self-propulsion models of oil droplets at the molecular level, contrasting previous simulations focused on Brownian motion and hydrodynamic behaviour of colloidal particles. The DPD model reproduced droplet propulsion and visualised internal Marangoni flow, showing that larger droplet radii and greater interfacial tension differences increase propulsion speeds. Additionally, surfactants with stronger oil–oil repulsion enhanced propulsion speed, suggesting that surfactant-induced local structures are crucial for the self-propulsion mechanism.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141680"},"PeriodicalIF":2.8,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530462","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":"Structural entropy of glass-forming liquid","authors":"Rui Qi,&nbsp;Minhua Sun","doi":"10.1016/j.cplett.2024.141685","DOIUrl":"10.1016/j.cplett.2024.141685","url":null,"abstract":"<div><div>Drawing on Shannon entropy, we developed a parameter called “structural entropy,” which is derived uniquely from atomic configurations and serves to measure the evolution of disorder during the glass transition. We applied this parameter to the glass transition in the CuZrAl system. A comparison with configurational entropy suggests that both may fundamentally encapsulate the same physical concept: the system’s level of disorder. This new structural entropy parameter bridges the gap between the macroscopic properties and the microscopic structure of glass, offering insights into the mechanisms underlying the glass transition.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141685"},"PeriodicalIF":2.8,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142433445","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}

{"title":"Tuning the HOMO-LUMO gap of polycyclic conjugated molecules using benzo-annelation strategy","authors":"Slavko Radenković,&nbsp;Slađana Đorđević,&nbsp;Marijana Nikolendžić","doi":"10.1016/j.cplett.2024.141686","DOIUrl":"10.1016/j.cplett.2024.141686","url":null,"abstract":"<div><div>The effect of benzo-annelations on the HOMO-LUMO energy gaps was examined in a series of benzo-derivatives of anthracene and acridine. It was shown that angular benzo-annelation increases the HOMO-LUMO gap value, while linear benzo-annelation decreases it compared to the non-annelated parent molecules. A simple quantitative model was developed being able to accurately predict the HOMO-LUMO gap values using only the numbers of angularly and linearly annelated benzene rings.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141686"},"PeriodicalIF":2.8,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142445437","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}

{"title":"First principles insights into the electronic and magnetic properties of SnO2(110) doped with VIII-group transition metal single atom","authors":"Jingzhi Zhao ,&nbsp;Dachang Chen ,&nbsp;Yihang Liu ,&nbsp;Qing Miao ,&nbsp;Song Xiao ,&nbsp;Xiaoxing Zhang ,&nbsp;Beibei Xiao","doi":"10.1016/j.cplett.2024.141677","DOIUrl":"10.1016/j.cplett.2024.141677","url":null,"abstract":"<div><div>Inspired by the unprecedented surface chemical reaction activity of single-atom catalysts (SAC), this research presents a theoretical study on the doping of <span><math><mrow><msub><mrow><mi>S</mi><mi>n</mi><mi>O</mi></mrow><mn>2</mn></msub><mrow><mo>(</mo><mn>110</mn><mo>)</mo></mrow></mrow></math></span> surface with transition metal group VIII atoms (Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt). Using density functional theory (DFT), the formation energy, electronic structure, charge transfer and magnetic moments of the <span><math><mrow><msub><mrow><mi>S</mi><mi>n</mi><mi>O</mi></mrow><mn>2</mn></msub><mrow><mo>(</mo><mn>110</mn><mo>)</mo></mrow></mrow></math></span> system before and after doping were investigated. The formation energies of the different doped systems vary depending on the doping position. The doping of transition metal (TM) atoms can induce produces both charge transfer and magnetic moment. The charge transfer is largest in the Pd-doped system, with + 0.68 e at the position of the penta-coordinated Sn atom (<span><math><mrow><msub><mrow><mi>S</mi><mi>n</mi></mrow><mrow><mn>5</mn><mi>c</mi></mrow></msub></mrow></math></span> position) and + 0.67 e at the position of the hexa-coordinated Sn atom (<span><math><mrow><msub><mrow><mi>S</mi><mi>n</mi></mrow><mrow><mn>6</mn><mi>c</mi></mrow></msub></mrow></math></span> position), while the Co-doped system exhibits the smallest charge transfer of + 0.19 e (<span><math><mrow><msub><mrow><mi>S</mi><mi>n</mi></mrow><mrow><mn>6</mn><mi>c</mi></mrow></msub></mrow></math></span> position). Fe, Co, Ni, Ru and Os atoms introduce magnetic moments, with the Fe-doped system (<span><math><mrow><msub><mrow><mi>S</mi><mi>n</mi></mrow><mrow><mn>5</mn><mi>c</mi></mrow></msub></mrow></math></span> position) having the highest magnetic moments of 2.91 <span><math><mrow><msub><mi>μ</mi><mi>B</mi></msub></mrow></math></span>. In the <span><math><mrow><msub><mrow><mi>S</mi><mi>n</mi><mi>O</mi></mrow><mn>2</mn></msub><mrow><mo>(</mo><mn>110</mn><mo>)</mo></mrow></mrow></math></span> surface system doped with TM atoms, there are varying degrees of orbital overlap between the TM atoms and their surrounding O atoms. This theoretical work provides valuable insights into the physical properties of metal oxide based single-atom catalysts.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141677"},"PeriodicalIF":2.8,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142442827","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}