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.
{"title":"Tuning the HOMO-LUMO gap of polycyclic conjugated molecules using benzo-annelation strategy","authors":"Slavko Radenković, Slađana Đorđević, 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}
Pub Date : 2024-10-10DOI: 10.1016/j.cplett.2024.141677
Jingzhi Zhao , Dachang Chen , Yihang Liu , Qing Miao , Song Xiao , Xiaoxing Zhang , Beibei Xiao
Inspired by the unprecedented surface chemical reaction activity of single-atom catalysts (SAC), this research presents a theoretical study on the doping of 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 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 ( position) and + 0.67 e at the position of the hexa-coordinated Sn atom ( position), while the Co-doped system exhibits the smallest charge transfer of + 0.19 e ( position). Fe, Co, Ni, Ru and Os atoms introduce magnetic moments, with the Fe-doped system ( position) having the highest magnetic moments of 2.91 . In the 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.
受单原子催化剂（SAC）前所未有的表面化学反应活性的启发，本研究对在 SnO2（110）表面掺杂第八族过渡金属原子（Fe、Co、Ni、Ru、Rh、Pd、Os、Ir、Pt）进行了理论研究。利用密度泛函理论（DFT）研究了掺杂前后二氧化锡（110）体系的形成能、电子结构、电荷转移和磁矩。不同掺杂体系的形成能随掺杂位置的不同而变化。过渡金属（TM）原子的掺杂可诱导产生电荷转移和磁矩。掺杂钯的体系电荷转移最大，在五配位锡原子位置（Sn5c 位置）的电荷转移为 + 0.68 e，在六配位锡原子位置（Sn6c 位置）的电荷转移为 + 0.67 e，而掺杂钴的体系电荷转移最小，为 + 0.19 e（Sn6c 位置）。Fe、Co、Ni、Ru 和 Os 原子引入了磁矩，其中掺杂 Fe 的体系（Sn5c 位置）的磁矩最大，为 2.91 μB。在掺杂 TM 原子的 SnO2(110) 表面体系中，TM 原子与其周围的 O 原子存在不同程度的轨道重叠。这项理论研究为了解基于金属氧化物的单原子催化剂的物理性质提供了宝贵的见解。
{"title":"First principles insights into the electronic and magnetic properties of SnO2(110) doped with VIII-group transition metal single atom","authors":"Jingzhi Zhao , Dachang Chen , Yihang Liu , Qing Miao , Song Xiao , Xiaoxing Zhang , 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}
Pub Date : 2024-10-10DOI: 10.1016/j.cplett.2024.141675
Yongxu Yan , Zhengwei Zhou , Peng Wu , Bowen Tang , Ju Tang , Xiaoxing Zhang , Song Xiao
Lithium-ion batteries have seen widespread use, bringing the issue of thermal runaway into sharp focus. Thermal runaway can be diagnosed by the characteristic gases produced (CO2, H2, CO, CH4, C2H4, C2H6). Black phosphorus (BP) with corrugated plane was utilized as the base material, enhancing its chemical activity with transition metals (Au, Ag, Pt, Pd). The four transition metal-enhanced BPs can selectively adsorb CO and C2H4 with different response characteristics, which can be used to identify CO and C2H4. This study provides theoretical guidance for the engineering application of transition metal-enhanced BP in monitoring thermal runaway gases in lithium-ion batteries.
锂离子电池的广泛使用使热失控问题成为焦点。热失控可通过产生的特征气体（CO2、H2、CO、CH4、C2H4、C2H6）来诊断。以波纹面黑磷（BP）为基材，用过渡金属（金、银、铂、钯）增强其化学活性。四种过渡金属增强的黑磷可选择性地吸附 CO 和 C2H4，并具有不同的响应特性，可用于识别 CO 和 C2H4。该研究为过渡金属增强 BP 在锂离子电池热失控气体监测中的工程应用提供了理论指导。
{"title":"Transition metal enhanced black phosphorus for early thermal runaway gas detection of lithium-ion batteries: A theoretical study","authors":"Yongxu Yan , Zhengwei Zhou , Peng Wu , Bowen Tang , Ju Tang , Xiaoxing Zhang , Song Xiao","doi":"10.1016/j.cplett.2024.141675","DOIUrl":"10.1016/j.cplett.2024.141675","url":null,"abstract":"<div><div>Lithium-ion batteries have seen widespread use, bringing the issue of thermal runaway into sharp focus. Thermal runaway can be diagnosed by the characteristic gases produced (CO<sub>2</sub>, H<sub>2</sub>, CO, CH<sub>4</sub>, C<sub>2</sub>H<sub>4</sub>, C<sub>2</sub>H<sub>6</sub>). Black phosphorus (BP) with corrugated plane was utilized as the base material, enhancing its chemical activity with transition metals (Au, Ag, Pt, Pd). The four transition metal-enhanced BPs can selectively adsorb CO and C<sub>2</sub>H<sub>4</sub> with different response characteristics, which can be used to identify CO and C<sub>2</sub>H<sub>4</sub>. This study provides theoretical guidance for the engineering application of transition metal-enhanced BP in monitoring thermal runaway gases in lithium-ion batteries.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141675"},"PeriodicalIF":2.8,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142445968","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}
Orthorhombic CH3NH3PbI3 perovskite crystals were formed by co-doping1.0 at% ytterbium and 0.5 at% gadolinium at lead sites. X-ray diffraction results showed that the perovskite crystals fabricated at 190°C in an atmospheric air provided an orthorhombic structure even at room temperature. Although the highest power conversion efficiency was 1.73 % for the as-prepared device, the efficiency was improved to 11.6 % after 113 days, which could be due to decrease in series resistance caused by (100)-oriented crystal growth during room temperature aging.
{"title":"Formation of orthorhombic CH3NH3PbI3 perovskite co-doped with ytterbium and gadolinium","authors":"Rina Tanaka , Atsushi Suzuki , Takeo Oku , Tomoharu Tachikawa , Sakiko Fukunishi","doi":"10.1016/j.cplett.2024.141679","DOIUrl":"10.1016/j.cplett.2024.141679","url":null,"abstract":"<div><div>Orthorhombic CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> perovskite crystals were formed by co-doping1.0 at% ytterbium and 0.5 at% gadolinium at lead sites. X-ray diffraction results showed that the perovskite crystals fabricated at 190°C in an atmospheric air provided an orthorhombic structure even at room temperature. Although the highest power conversion efficiency was 1.73 % for the as-prepared device, the efficiency was improved to 11.6 % after 113 days, which could be due to decrease in series resistance caused by (100)-oriented crystal growth during room temperature aging.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141679"},"PeriodicalIF":2.8,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417575","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 : 2024-10-09DOI: 10.1016/j.cplett.2024.141674
Peizhao Li , Haibao Lu , Tengfei Zheng , Yong-Qing Fu
Modelling anomalous dynamics of complex liquid water is a huge challenge due to its various condensed molecular structures and the associated liquid–liquid phase transitions (LLPTs). In this study, we considered, for the first time, the influences of free volume and entropy on LLPTs for both low-density liquid (LDL) and high-density liquid (HDL) waters. Firstly, we proposed a two-state free-volume model and combined with the Adam-Gibbs models to investigate the dynamic equilibria with free diffusion coefficient, viscosity, glass transition temperature and the anomalous dynamics in the two-state water. Free-energy equation was then developed to explore the constitutive relationships of free volume, entropy and anomalously dynamic behaviors. Finally, analytical results of the proposed two-state free-volume model were compared with the experimental data of two-state water reported in literature, and good agreements between them were demonstrated. This study offers a new physical insight into free volume for the anomalous dynamics and LLPTs in the two-state water.
{"title":"Two-state free-volume model for anomalous dynamics in supercooled water macromolecules undergoing liquid–liquid phase transition","authors":"Peizhao Li , Haibao Lu , Tengfei Zheng , Yong-Qing Fu","doi":"10.1016/j.cplett.2024.141674","DOIUrl":"10.1016/j.cplett.2024.141674","url":null,"abstract":"<div><div>Modelling anomalous dynamics of complex liquid water is a huge challenge due to its various condensed molecular structures and the associated liquid–liquid phase transitions (LLPTs). In this study, we considered, for the first time, the influences of free volume and entropy on LLPTs for both low-density liquid (LDL) and high-density liquid (HDL) waters. Firstly, we proposed a two-state free-volume model and combined with the Adam-Gibbs models to investigate the dynamic equilibria with free diffusion coefficient, viscosity, glass transition temperature and the anomalous dynamics in the two-state water. Free-energy equation was then developed to explore the constitutive relationships of free volume, entropy and anomalously dynamic behaviors. Finally, analytical results of the proposed two-state free-volume model were compared with the experimental data of two-state water reported in literature, and good agreements between them were demonstrated. This study offers a new physical insight into free volume for the anomalous dynamics and LLPTs in the two-state water.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141674"},"PeriodicalIF":2.8,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417568","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 : 2024-10-09DOI: 10.1016/j.cplett.2024.141676
Mingxiao Jin , Xinde Li , Peng Jin
Density functional theory calculations revealed that four half-sandwich Ae(MH)6 (Ae = Sr or Ba; M = Al or In) complexes all feature large six-membered Al6/In6 rings with rare 2π aromaticity. Together with two Ca analogues, these six molecules all exhibit good thermodynamic and kinetic stabilities. Heavy Ca/Sr/Ba atoms can effectively stabilize the two hexagonal rings via both ionic and covalent interactions involving their ns, (n − 1)p and even (n − 1)d orbitals. Our work not only adds new members to the emerging 2π-aromatic ring family, but also demonstrates the critical role of the transition-metal-like behavior of Ca/Sr/Ba in stabilizing novel metalloaromatic ring structures.
密度泛函理论计算显示，四个半夹心 Ae(MH)6（Ae = Sr 或 Ba；M = Al 或 In）复合物都具有大的六元 Al6/In6 环，并具有罕见的 2π 芳香性。这六个分子与两个 Ca 类似物一起，都表现出良好的热力学和动力学稳定性。重 Ca/Sr/Ba 原子可以通过涉及其 ns、(n - 1)p 甚至 (n - 1)d 轨道的离子和共价相互作用有效地稳定两个六角环。我们的工作不仅为新兴的 2π 芳环家族增添了新成员，而且还证明了 Ca/Sr/Ba 的过渡金属样行为在稳定新型金属芳环结构中的关键作用。
{"title":"Large 2π aromatic six-membered Al/In rings stabilized by transition-metal-like heavy alkaline earth metals","authors":"Mingxiao Jin , Xinde Li , Peng Jin","doi":"10.1016/j.cplett.2024.141676","DOIUrl":"10.1016/j.cplett.2024.141676","url":null,"abstract":"<div><div>Density functional theory calculations revealed that four half-sandwich Ae(MH)<sub>6</sub> (Ae = Sr or Ba; M = Al or In) complexes all feature large six-membered Al<sub>6</sub>/In<sub>6</sub> rings with rare 2π aromaticity. Together with two Ca analogues, these six molecules all exhibit good thermodynamic and kinetic stabilities. Heavy Ca/Sr/Ba atoms can effectively stabilize the two hexagonal rings via both ionic and covalent interactions involving their <em>n</em>s, (<em>n</em> − 1)p and even (<em>n</em> − 1)d orbitals. Our work not only adds new members to the emerging 2π-aromatic ring family, but also demonstrates the critical role of the transition-metal-like behavior of Ca/Sr/Ba in stabilizing novel metalloaromatic ring structures.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141676"},"PeriodicalIF":2.8,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417567","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 : 2024-10-09DOI: 10.1016/j.cplett.2024.141678
Sunil Kumar Sahoo , Athira P , Koustuv Ray , Dharmendra Pandey
Photocatalytic conversion of carbon dioxide (CO2) to value-added products is a promising route towards sustainability. In this work, gas phase CO2 in presence of water vapor and UV irradiation source was converted to methanol using TiO2, ZnO, CuO/TiO2 and CuO/ZnO photocatalysts. Characterization by physico-chemical, optical and First-principle based techniques revealed that CuO/TiO2 possessed increased oxygen vacancy, highest average electron lifetime, transfer rate, injection efficiency and highest separation efficiency. The maximum methanol (∼28 %) yield of CuO/TiO2 is ascribed due to combined effect of heterojunction formation and increment in surface oxygen vacancies by doping with CuO, acted as electron-trapping cocatalyst.
{"title":"Addition of CuO to form CuO/TiO2 and CuO/ZnO heterojunctions for photocatalytic CO2 conversion to methanol","authors":"Sunil Kumar Sahoo , Athira P , Koustuv Ray , Dharmendra Pandey","doi":"10.1016/j.cplett.2024.141678","DOIUrl":"10.1016/j.cplett.2024.141678","url":null,"abstract":"<div><div>Photocatalytic conversion of carbon dioxide (CO<sub>2</sub>) to value-added products is a promising route towards sustainability. In this work, gas phase CO<sub>2</sub> in presence of water vapor and UV irradiation source was converted to methanol using TiO<sub>2</sub>, ZnO, CuO/TiO<sub>2</sub> and CuO/ZnO photocatalysts. Characterization by physico-chemical, optical and First-principle based techniques revealed that CuO/TiO<sub>2</sub> possessed increased oxygen vacancy, highest average electron lifetime, transfer rate, injection efficiency and highest separation efficiency. The maximum methanol (∼28 %) yield of CuO/TiO<sub>2</sub> is ascribed due to combined effect of heterojunction formation and increment in surface oxygen vacancies by doping with CuO, acted as electron-trapping cocatalyst.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141678"},"PeriodicalIF":2.8,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417628","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 : 2024-10-06DOI: 10.1016/j.cplett.2024.141673
Xuan Peng
The hydrogen storage of boron nitride graphite intercalated with carbon-boron-nitride fullerenes was investigated using density functional theory and Grand Canonical Monte Carlo simulations. At 77 K and 30 MPa, the optimized structures C14(BN)23-inserted BN graphite material achieved a gravimetric hydrogen adsorption of 6.39 wt% and a volumetric adsorption of 0.07 kg/L, surpassing the U.S. Department of Energy’s targets of 5.5 wt% and 0.04 kg/L, respectively. This improved performance is attributed to the stronger adsorption affinity of BN atoms and the increased lattice constants of the material. These findings offer promising avenues for the development of advanced hydrogen storage materials.
{"title":"Boron nitride graphite intercalated with carbon-boron-nitride fullerenes for enhanced hydrogen storage","authors":"Xuan Peng","doi":"10.1016/j.cplett.2024.141673","DOIUrl":"10.1016/j.cplett.2024.141673","url":null,"abstract":"<div><div>The hydrogen storage of boron nitride graphite intercalated with carbon-boron-nitride fullerenes was investigated using density functional theory and Grand Canonical Monte Carlo simulations. At 77 K and 30 MPa, the optimized structures C<sub>14</sub>(BN)<sub>23</sub>-inserted BN graphite material achieved a gravimetric hydrogen adsorption of 6.39 wt% and a volumetric adsorption of 0.07 kg/L, surpassing the U.S. Department of Energy’s targets of 5.5 wt% and 0.04 kg/L, respectively. This improved performance is attributed to the stronger adsorption affinity of BN atoms and the increased lattice constants of the material. These findings offer promising avenues for the development of advanced hydrogen storage materials.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141673"},"PeriodicalIF":2.8,"publicationDate":"2024-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417574","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 : 2024-10-04DOI: 10.1016/j.cplett.2024.141669
M. Naveed-Ul-Haq
This study examines the effects of 2 % compressive strain on the structural, electronic, and optical properties of α-TeO2 and β-TeO2 polymorphs. α-TeO2’s bandgap increases from 3.64 eV to 3.70 eV, while β-TeO2’s decreases from 3.632 to 3.53 eV. Lattice parameters uniformly reduce in α-TeO2, but vary dissimilarly in β-TeO2. PDOS analysis shows O-2p and Te-5p states dominate near the band edges. Optical behavior is anisotropic, with enhanced polarizability and refractive indices under strain. Nonlinear optical properties improve with increased strain, especially the non-linear susceptibility components, which are relevant for second-harmonic generation. Born Effective Charges show increased Te polarization and reduced oxygen polarization, impacting dielectric response.
{"title":"Small compressive strain tuning of α-TeO2 and β-TeO2 polymorphs: Electronic, linear, and nonlinear optical properties from first-principles calculations","authors":"M. Naveed-Ul-Haq","doi":"10.1016/j.cplett.2024.141669","DOIUrl":"10.1016/j.cplett.2024.141669","url":null,"abstract":"<div><div>This study examines the effects of 2 % compressive strain on the structural, electronic, and optical properties of α-TeO<sub>2</sub> and β-TeO<sub>2</sub> polymorphs. α-TeO<sub>2</sub>’s bandgap increases from 3.64 eV to 3.70 eV, while β-TeO<sub>2</sub>’s decreases from 3.632 to 3.53 eV. Lattice parameters uniformly reduce in α-TeO<sub>2</sub>, but vary dissimilarly in β-TeO<sub>2</sub>. PDOS analysis shows O-2<em>p</em> and Te-5<em>p</em> states dominate near the band edges. Optical behavior is anisotropic, with enhanced polarizability and refractive indices under strain. Nonlinear optical properties improve with increased strain, especially the non-linear susceptibility components, which are relevant for second-harmonic generation. Born Effective Charges show increased Te polarization and reduced oxygen polarization, impacting dielectric response.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141669"},"PeriodicalIF":2.8,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417573","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 : 2024-10-04DOI: 10.1016/j.cplett.2024.141671
Lisa Kageyama, Shinya Tahara, Kohei Yokosawa, Mana Kamijo, Shinji Kajimoto, Takakazu Nakabayashi
The Raman spectra of droplets of the low-complexity domain of an RNA-binding protein (Pbp1 LC) were measured to investigate the mechanism of the disappearance of Pbp1 LC droplets in oxidative environments. Raman quantification analysis indicated that the Pbp1 LC concentration in the droplets decreased with the addition of hydrogen peroxide. It was directly confirmed from the methionine band that the methionine residues were oxidized by hydrogen peroxide. We quantitatively evaluated the relationship between the degree of the methionine oxidation and the Pbp1 LC concentration in the droplets and showed that the droplet dissipation is induced by the methionine oxidation.
{"title":"Raman quantitative analysis of methionine oxidation and its promotion effect on dissolution of phase-separated liquid droplets of Pbp1","authors":"Lisa Kageyama, Shinya Tahara, Kohei Yokosawa, Mana Kamijo, Shinji Kajimoto, Takakazu Nakabayashi","doi":"10.1016/j.cplett.2024.141671","DOIUrl":"10.1016/j.cplett.2024.141671","url":null,"abstract":"<div><div>The Raman spectra of droplets of the low-complexity domain of an RNA-binding protein (Pbp1 LC) were measured to investigate the mechanism of the disappearance of Pbp1 LC droplets in oxidative environments. Raman quantification analysis indicated that the Pbp1 LC concentration in the droplets decreased with the addition of hydrogen peroxide. It was directly confirmed from the methionine band that the methionine residues were oxidized by hydrogen peroxide. We quantitatively evaluated the relationship between the degree of the methionine oxidation and the Pbp1 LC concentration in the droplets and showed that the droplet dissipation is induced by the methionine oxidation.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141671"},"PeriodicalIF":2.8,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142433444","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}
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