Chemical Physics Letters最新文献

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Electronic transport properties of Rb2AsAuX6 (X = Cl, Br) halide double perovskites for energy harvesting applications 用于能量收集应用的 Rb2AsAuX6（X = Cl、Br）卤化物双包晶的电子传输特性

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-11-02 DOI: 10.1016/j.cplett.2024.141733

Muhammad Adnan , Mudassir Ishfaq , Shatha A. Aldaghfag , Misbah , Muhammad Yaseen , H. Elhosiny Ali

Herein, we investigated the physical characteristics of two narrow band gap halide double perovskites (HDPs) Rb₂AsAuX₆ (X = Cl, Br) by using density functional theory (DFT) calculations. Both compounds exhibit thermodynamical stability with non-magnetic ground states and stable cubic symmetry supported by geometry optimization, tolerance factor criteria, and negative formation enthalpies. The electronic structure analysis reveals semiconducting behavior, with bandgaps of 0.66 for Rb₂AsAuCl₆ and 0.07 eV for Rb₂AsAuBr₆, attributed primarily to the interaction between As and Au states near the Fermi level. Optical investigations highlight significant absorption in the visible spectrum with onset edges in the infrared (IR) region in addition to low reflectivity (less than 10 %) and high conductivity makes both HDPs potential contender for optoelectronic device applications across a broad spectrum. The thermoelectric analysis reveals promising efficiency, with figure of merit (ZT) values approaching ∼0.8 for Rb₂AsAuCl₆ and ∼0.5 for Rb₂AsAuBr₆ at room temperature. The results indicate that Rb₂AsAuCl₆ and Rb₂AsAuBr₆ have the potential to be used in future optoelectronic and thermoelectric applications due to their unique combination of structural stability, tunable bandgaps, and efficient thermoelectric performance.

在此，我们利用密度泛函理论（DFT）计算研究了两种窄带隙卤化物双包晶石（HDPs）Rb2AsAuX6（X = Cl、Br）的物理特性。这两种化合物都表现出热力学稳定性，具有非磁性基态和稳定的立方对称性，并得到了几何优化、公差因子标准和负形成焓的支持。电子结构分析表明，Rb2AsAuCl6 和 Rb2AsAuBr6 具有半导体行为，带隙分别为 0.66 和 0.07 eV，这主要归因于费米级附近 As 和 Au 状态之间的相互作用。除了低反射率（小于 10%）和高导电率之外，光学研究还突出了可见光谱中的显著吸收和红外（IR）区域的起始边缘，这使得这两种 HDPs 成为光电器件广泛应用的潜在竞争者。热电分析表明，在室温下，Rb2AsAuCl6 和 Rb2AsAuBr6 的热电效率分别接近 0.8 和 0.5。研究结果表明，Rb2AsAuCl6 和 Rb2AsAuBr6 具有独特的结构稳定性、可调带隙和高效热电性能，有望用于未来的光电和热电应用领域。

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引用次数: 0

Enhanced photocurrent and spin current in Two-Dimensional MnNCl-MnNI lateral heterostructures 二维 MnNCl-MnNI 侧向异质结构中增强的光电流和自旋电流

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-11-01 DOI: 10.1016/j.cplett.2024.141735

Yudong Zhu, Junyang Qu, Dan Li, Yue Yan, Bin Liu

First-principles calculations and quantum transport simulations were performed to investigate the photogalvanic effect (PGE) in the high magnetic transition temperature ferromagnetic two-dimensional (2D) semiconductor MnNCl and the 2D lateral MnNI-MnNCl heterostructure. The MnNI-MnNCl heterostructure exhibits significantly enhanced non-centrosymmetric properties, resulting in increased PGE photocurrent and spin current around 0.4 eV. Compared to MnNCl, the photocurrent is amplified by 4–6 orders of magnitude and demonstrates excellent polarization sensitivity, with an extinction ratio reaching 83.92. These results underscore the potential of MnNCl-MnNI lateral heterostructures for use in self-powered, polarization-sensitive infrared detectors.

通过第一性原理计算和量子输运模拟，研究了高磁转变温度铁磁性二维（2D）半导体锰氯化铁和二维横向锰镍钴异质结构中的光电效应（PGE）。MnNI-MnNCl 异质结构的非中心对称特性显著增强，导致 0.4 eV 附近的 PGE 光电流和自旋电流增加。与氯化锰相比，光电流放大了 4-6 个数量级，并表现出极好的极化敏感性，消光比达到 83.92。这些结果凸显了锰氯化锰-锰酸镍横向异质结构在自供电、偏振敏感型红外探测器中的应用潜力。

引用次数: 0

A comparative DFT study of beryllium oxide (Be12O12) and boron nitride (B12N12) nanocages as potent drug delivery systems for allopurinol drug 氧化铍（Be12O12）和氮化硼（B12N12）纳米囊作为别嘌醇药物强效给药系统的 DFT 比较研究

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-11-01 DOI: 10.1016/j.cplett.2024.141729

Mahmoud A.A. Ibrahim , Al-shimaa S.M. Rady , Peter A. Sidhom , Mahmoud E.S. Soliman , Shahzeb Khan , Mohamed A. El-Tayeb , Ashraf M.M. Abdelbacki , Tamer Shoeib , Lamiaa A. Mohamed

The potential of Be₁₂O₁₂ and B₁₂N₁₂ nanocages as Allopurinol (APN) drug delivery systems was investigated using DFT methods. The adsorption process was confirmed by substantial negative interaction and adsorption energies of APN∙∙∙Be₁₂O₁₂ and ∙∙∙B₁₂N₁₂ complexes. SAPT analysis indicated that electrostatic forces significantly dominated the interactions. Intermolecular interactions within APN∙∙∙nanocage complexes were thoroughly characterized. The analysis of TDOS and PDOS assured substantial loading of APN over Be₁₂O₁₂ and B₁₂N₁₂. The substantial effect of doped atoms on the APN adsorption process was also estimated in APN∙∙∙MgBe₁₁O₁₂ and ∙∙∙AlB₁₁N₁₂ complexes, respectively. The nature of the APN-loading process was affirmed to be spontaneous and exothermic.

利用 DFT 方法研究了 Be12O12 和 B12N12 纳米笼作为别嘌呤醇（APN）给药系统的潜力。APN∙∙Be12O12 和 ∙∙B12N12 复合物的大量负相互作用和吸附能证实了吸附过程。SAPT分析表明，静电力在相互作用中占主导地位。对 APN∙∙∙nanocage 复合物中分子间的相互作用进行了深入研究。对 TDOS 和 PDOS 的分析表明，APN 在 Be12O12 和 B12N12 中的负载量很大。在 APN∙∙MgBe11O12 和 ∙∙AlB11N12 复合物中，也分别估计了掺杂原子对 APN 吸附过程的实质性影响。APN 负载过程的性质被证实是自发和放热的。

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引用次数: 0

Vibrational assignments and energy analyses of 3,4-difluorophenylacetylene using resonance-enhanced multiphoton ionization and slow electron velocity-map imaging techniques 利用共振增强多光子电离和慢电子速度图成像技术对 3,4-二氟苯乙炔进行振动赋值和能量分析

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-11-01 DOI: 10.1016/j.cplett.2024.141730

Zefeng Hua, Xiangxiang Wang, Jinhui Deng, Xinyan Yang, Zhongfa Sun, Xianfeng Zheng, Zhengbo Qin

Here, we report spectroscopic investigations of 3,4-difluorophenylacetylene applying two-color resonant two-photon ionization (2C-R2PI) and slow electron velocity-map imaging (SEVI) techniques. With the assistance of density functional theory (DFT) calculations, vibrational modes of the S₀ neutral ground state, S₁ first electronic excited state, and D₀ cationic ground state were assigned. The adiabatic excitation energy of the S₁ ← S₀ electronic transition was determined to be 35639 ± 5 cm⁻¹ from the resonance-enhanced multiphoton ionization (REMPI) spectroscopy. Additionally, the adiabatic ionization potential was found to be 72398 ± 5 cm⁻¹ based on the SEVI spectra.

在此，我们报告了应用双色共振双光子电离（2C-R2PI）和慢电子速度图成像（SEVI）技术对 3,4-二氟苯乙炔进行的光谱研究。在密度泛函理论（DFT）计算的帮助下，分配了 S0 中性基态、S1 第一电子激发态和 D0 阳离子基态的振动模式。通过共振增强多光子电离（REMPI）光谱测定，S1 ← S0 电子转变的绝热激发能为 35639 ± 5 cm-1。此外，根据 SEVI 光谱，发现绝热电离势为 72398 ± 5 cm-1。

引用次数: 0

Fabrication and adsorption properties of hierarchical NaY zeolite with mesopores in the range of 2–5 nm 具有 2-5 纳米中孔的分层 NaY 沸石的制造和吸附特性

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-11-01 DOI: 10.1016/j.cplett.2024.141732

Xu Gao , Aihu Feng , Le Mi , Yang Yu , Yun Yu

Adsorption is one of the most effective methods for controlling the concentration of VOCs pollution. In this work, the hierarchical NaY zeolites with size-controlled mesopores in the range of 2–5 nm are obtained via NH₄HF₂-etching and surfactant-templating process. By using the different cationic surfactant (C_nTAB), we fabricate the surfactant-templated zeolite with controllable mesopores, and improve its adsorption capacity for toluene. In addition, the modified zeolite’s hydrophobicity is enhanced, and it maintains a high adsorption capacity in a complex humid environment.

吸附是控制挥发性有机化合物污染浓度的最有效方法之一。本研究通过 NH4HF2-蚀刻和表面活性剂模板工艺获得了尺寸可控的介孔范围为 2-5 nm 的分层 NaY 沸石。通过使用不同的阳离子表面活性剂（CnTAB），我们制备出了具有可控中孔的表面活性剂模板沸石，并提高了其对甲苯的吸附能力。此外，改性沸石的疏水性也得到了增强，在复杂的潮湿环境中仍能保持较高的吸附能力。

引用次数: 0

Study on the mechanism of methane activation on Co-based catalysts with variable valence 变价 Co 基催化剂活化甲烷的机理研究

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-11-01 DOI: 10.1016/j.cplett.2024.141728

Ziwei Jin , Juntian Niu , Haiyu Liu , Yan Jin , Jiancheng Wang , Changfu You , Jingyu Ran

Methane is an important hydrocarbon gas that plays a key role in energy production and utilization. In this study, the mechanism of methane activation on Co (1 0 0), CoO (1 0 0), and Co₃O₄ (1 1 0) surfaces is thoroughly analyzed using density functional theory, revealing the performance differences in methane activation due to different valence states of cobalt. On the Co (1 0 0) surface, methane dehydrogenation mainly proceeds through direct dehydrogenation and O-assisted dehydrogenation, with the O-assisted dehydrogenation having a higher energy barrier. The energy barrier on the CoO (1 0 0) surface is significantly higher than that on the Co (1 0 0) surface, thus it is not favorable for methane activation. In contrast, the energy barrier for methane dissociation and dehydrogenation on Co₃O₄ (1 1 0) is the lowest, with Co³⁺ exhibiting the best catalytic performance. Additionally, the activation effect of Co²⁺ sites on methane is similar to that on the CoO (1 0 0) surface, and is less effective than Co⁰ and Co³⁺, indicating that the Co²⁺ and Co³⁺ on the Co₃O₄ (1 1 0) surface do not show a significant synergistic effect in catalytic reactions. These research findings help to reveal the mechanistic role of different cobalt valence states in methane activation at the atomic level, providing important guidance for the design of efficient methane catalytic conversion catalysts.

甲烷是一种重要的碳氢化合物气体，在能源生产和利用中发挥着关键作用。本研究利用密度泛函理论深入分析了甲烷在 Co (1 0 0) 、CoO (1 0 0) 和 Co3O4 (1 1 0) 表面的活化机理，揭示了钴价态不同导致的甲烷活化性能差异。在 Co（1 0 0）表面，甲烷脱氢主要通过直接脱氢和 O 辅助脱氢两种方式进行，其中 O 辅助脱氢的能障较高。CoO (1 0 0) 表面的能障明显高于 Co (1 0 0) 表面，因此不利于甲烷活化。相比之下，Co3O4 (1 1 0) 上甲烷解离和脱氢的能垒最低，Co3+ 的催化性能最好。此外，Co2+位点对甲烷的活化效应与CoO（1 0 0）表面上的类似，不如Co0和Co3+有效，这表明Co3O4（1 1 0）表面上的Co2+和Co3+在催化反应中并没有表现出明显的协同效应。这些研究成果有助于从原子水平揭示不同钴价态在甲烷活化中的机理作用，为设计高效的甲烷催化转化催化剂提供了重要指导。

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引用次数: 0

Water transport through carbon nanotubes with a peanut-shaped cross-section 水在具有花生形横截面的碳纳米管中的传输

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-10-30 DOI: 10.1016/j.cplett.2024.141721

X.W. Meng, L.Y. Wang

Carbon nanotubes are typically characterized by a circular cross-section. However, under hydrostatic pressure, their cross-section can deform into a peanut-like shape. In this study, we explore water transport in carbon nanotubes that exhibit the peanut-shaped cross-section. Our findings reveal that the axial separation in the peanut-shaped carbon nanotube significantly impacts water transport. We attribute these effects to changes in water molecule occupancy, average water velocity, and the order parameter of water, all of which are finely influenced by the axial separation. These results enhance our understanding of the water transport mechanisms in carbon nanotubes with peanut-shaped cross-sections.

碳纳米管的典型特征是横截面呈圆形。然而，在静水压力作用下，它们的横截面会变形为类似花生的形状。在这项研究中，我们探讨了呈现花生状横截面的碳纳米管中的水传输问题。我们的研究结果表明，花生形碳纳米管中的轴向分离对水的传输有显著影响。我们将这些影响归因于水分子占有率、平均水流速度和水的阶次参数的变化，所有这些都受到轴向分离的细微影响。这些结果加深了我们对花生形横截面碳纳米管中水传输机制的理解。

引用次数: 0

Spin-reorientation transition and exchange-bias effect in CeFe0.5Cr0.5O3 ceramics CeFe0.5Cr0.5O3 陶瓷中的自旋定向转变和交换偏置效应

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-10-24 DOI: 10.1016/j.cplett.2024.141718

Li Hou , Liping Yang , Huihui Zhao , Lanxiang Meng , Shuaishuai Hu

The polycrystalline CeFe_0.5Cr_0.5O₃ ceramics were synthesized by the solid-state method, whose structural and magnetic properties were systematically studied. With the interaction between Ce and Fe/Cr ions, a first-order spin-reorientation transition from Γ₄ to Γ₁ is observed over a wide temperature interval in CeFe_0.5Cr_0.5O₃, which is remarkably sensitive to applied magnetic field. Interestingly, the exchange-bias effect is found in CeFe_0.5Cr_0.5O₃ ceramics during the spin-reorientation transition, ascribed to the paramagnetic/antiferromagnetic system presented by the two interacting magnetic sublattices (Ce and Fe/Cr). The coexistence of spin-reorientation transition and exchange-bias effect is promising to expand the practical application of CeFe_0.5Cr_0.5O₃ ceramics in multifunctional spintronics.

通过固态方法合成了多晶 CeFe0.5Cr0.5O3 陶瓷，并对其结构和磁性能进行了系统研究。在 CeFe0.5Cr0.5O3 中，随着 Ce 离子和 Fe/Cr 离子之间的相互作用，在一个较宽的温度区间内观察到从Γ4 到Γ1 的一阶自旋取向转变，这种转变对外加磁场非常敏感。有趣的是，CeFe0.5Cr0.5O3 陶瓷在自旋取向转变过程中发现了交换偏置效应，这归因于两个相互作用的磁性子晶格（Ce 和 Fe/Cr）所呈现的顺磁/反铁磁系统。自旋定向转变与交换偏置效应的共存有望拓展 CeFe0.5Cr0.5O3 陶瓷在多功能自旋电子学中的实际应用。

引用次数: 0

Performance analysis of CsFAMAPbIBr perovskite cells compared with MAPbI3 perovskite cells 与 MAPbI3 包晶电池相比，CsFAMAPbIBr 包晶电池的性能分析

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-10-24 DOI: 10.1016/j.cplett.2024.141724

Yueyan Wang, Yongqi Zhang, Zijian Shi, Ruilin Liu, Luzhen Li, Lisheng Zhang, Peijie Wang

The experimental preparation of Cesium Methylammonium Lead Iodide-Bromide (CsFAMAPbIBr) perovskite cell, and for the two kinds of perovskite cell morphology, optical properties, cell performance parameters and stability were compared, found that CsFAMAPbIBr perovskite cell in the above aspects have more outstanding performance. The CsFAMAPbIBr cell shows the best power conversion efficiency (PCE = 22.37 %) is higher than the MAPbI₃ cell’s best power conversion efficiency (PCE = 18.46 %), and has high repeatability and long-term storage stability (air, >40 %RH, 500 h, 82 % of initial PCE).

实验制备了甲基铯铵碘化铅-溴化物（CsFAMAPbIBr）包晶电池，并对两种包晶电池的形貌、光学性能、电池性能参数和稳定性进行了比较，发现CsFAMAPbIBr包晶电池在上述方面均有较为突出的表现。CsFAMAPbIBr 电池的最佳功率转换效率（PCE = 22.37 %）高于 MAPbI3 电池的最佳功率转换效率（PCE = 18.46 %），并且具有较高的重复性和长期储存稳定性（空气，40 %RH，500 h，初始 PCE 的 82 %）。

引用次数: 0

Surface PEGylation of Poly(Ethylenimine) dendrimers grafted magnetic nanoparticles as a pH and magnetic targeting responsive system for Cytarabine drug delivery 聚（乙烯亚胺）树枝状聚合物表面 PEG 化接枝磁性纳米粒子作为一种用于阿糖胞苷给药的 pH 值和磁性靶向响应系统

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-10-24 DOI: 10.1016/j.cplett.2024.141722

Saeed Falah Mashak , Elham Moniri , Fatemeh Azarakhshi , Shadab Shahsavari , Niloufar Torabi Fard

A pH and magnetically dual responsive platform was synthesized by PEGylation of poly (ethylenimine) dendrimers grafted magnetic nanoparticles for targeted cytarabine delivery. Characterization techniques confirmed the platform structure and properties. Optimal drug adsorption occurred at pH 8, with an adsorbent dosage of 0.01 g, and 60 min of contact time at 298 K. Pseudo-second-order kinetic and Langmuir isotherm models best fit the adsorption data. The thermodynamic data shows that drug adsorption is a favorable and spontaneous process. Drug release rates were 61.45 % and 21.92 % at pH 5.6 and 7.4 over 6 h. The release kinetics followed Korsmeyer-Peppas model, showing non-Fickian behavior.

通过对接枝磁性纳米粒子的聚（乙烯亚胺）树枝状聚合物进行 PEG 化，合成了一种用于靶向递送阿糖胞苷的 pH 和磁性双重响应平台。表征技术证实了该平台的结构和特性。在 pH 值为 8、吸附剂用量为 0.01 克、接触时间为 60 分钟、温度为 298 K 的条件下，药物吸附效果最佳。热力学数据表明，药物吸附是一个有利的自发过程。在 pH 值为 5.6 和 7.4 的条件下，药物释放率在 6 小时内分别为 61.45% 和 21.92%。

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