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Evaluation of the microstructure and the electrochemical properties of Ce0.79Gd0.2-xCaxCu0.01O2−δ electrolytes for IT-SOFCs it - sofc用ce0.79 gd0.2 - xcaxcu0.010 o2−δ电解质的微观结构和电化学性能评价
IF 2.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-28 DOI: 10.1007/s00339-026-09316-5
Jie Yang, Xuechun Song, Jinlei Meng, Jingchen Sun

Doped ceria electrolytes are extensively studied and applied in intermediate-low temperature solid oxide fuel cell (IT-SOFC). Ce0.79Gd0.2-xCaxCu0.01O2-δ electrolytes were synthesized by the ultrasonic-assisted sol-gel self combustion sintering method. The experimental results demonstrate that incorporating 1.0 mol% Cu into gadolinium-doped ceria (GDC) enables a reduction in sintering temperature by 500 °C, while Ca co-doping effectively increases oxygen vacancy formation, achieving a dense electrolyte with comparable ionic conductivity. Among these, the Ce₀.₇₉Gd₀.₁₅Ca₀.₀₅Cu₀.₀₁O2-δ electrolyte demonstrated the highest conductivity, showing a tenfold increase compared to conventional Ce0.79Gd0.2-xCaxCu0.01O2-δ electrolytes, with a conductivity of 0.054 S·cm⁻¹ at 800 °C and an activation energy of 0.88 eV.

掺杂氧化铈电解质在中低温固体氧化物燃料电池(IT-SOFC)中得到了广泛的研究和应用。采用超声辅助溶胶-凝胶自燃烧结法合成ce0.79 gd0.2 - xcaxcu0.010 o2 -δ电解质。实验结果表明,在GDC中掺入1.0 mol%的Cu可以使烧结温度降低500℃,而Ca共掺杂可以有效地增加氧空位的形成,从而获得具有相当离子电导率的致密电解质。其中,Ce₀.₇₉Gd₀.₁₅Ca₀.₀₅Cu₀。0₁O2-δ电解质表现出最高的电导率,与传统的ce0.79 gd0.2 - xcaxcu0.010 O2-δ电解质相比,电导率提高了10倍,在800°C时的电导率为0.054 S·cm⁻¹,活化能为0.88 eV。
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引用次数: 0
Generalised non-linear electrodynamics: classical picture and effective mass generation 广义非线性电动力学:经典图像与有效质量生成
IF 4.8 2区 物理与天体物理 Q2 PHYSICS, PARTICLES & FIELDS Pub Date : 2026-01-28 DOI: 10.1140/epjc/s10052-026-15308-9
Abedennour Dib, José A. Helayël-Neto, Alessandro D. A. M. Spallicci

Starting from a generic Lagrangian, we discuss the number of propagating degrees of freedom in the framework of generalised non-linear electrodynamics when a photon-background split is applied. We start by stating results obtained in a previous paper, before modifying the action to an equivalent form. Within this new formulation, we highlight the presence of an effective mass and consider the mechanical reduction of the model to ensure the positivity of said mass. We then study the constraint algebra of the model and show that we shift from a model with two first-class to two second-class constraints, which implies the propagation of an additional degree of freedom. We also show that the Hamiltonian is bound from below and thus does not suffer from Ostrogradski-type instabilities. We conclude by deriving the propagator for the model, and discussing the potential link between the nature of this additional polarisation and the mechanism behind the effective mass generation in this class of models.

从一般拉格朗日量出发,讨论了在广义非线性电动力学的框架下,当光子背景分裂时,传播自由度的数目。我们首先陈述在前一篇论文中得到的结果,然后将动作修改为等效形式。在这个新公式中,我们强调了有效质量的存在,并考虑了模型的机械减小,以确保所述质量的正性。然后,我们研究了模型的约束代数,并表明我们从一个具有两个一级约束的模型转变为两个二级约束,这意味着一个额外的自由度的传播。我们还证明了哈密顿量是从下面定界的,因此不受ostrogradski型不稳定性的影响。最后,我们推导了模型的传播子,并讨论了这类模型中这种额外极化的性质与有效质量产生背后的机制之间的潜在联系。
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引用次数: 0
Small equatorial deformation of homogeneous spherical fluid vesicles 均匀球形流体囊泡的小赤道变形。
IF 2.2 4区 物理与天体物理 Q4 CHEMISTRY, PHYSICAL Pub Date : 2026-01-28 DOI: 10.1140/epje/s10189-025-00553-9
Andrés Solís-Cuevas, Pablo Vázquez-Montejo

We examine the reaction of a homogeneous spherical fluid vesicle to the force exerted by a rigid circular ring located at its equator in the linear regime. We solve analytically the linearized first integral of the Euler–Lagrange equation subject to the global constraints of fixed area and volume, as well as to the local constraint imposed by the ring. We determine the first-order perturbations to the generating curve of the spherical membrane, which are characterized by the difference of the radii of the membrane and the ring, and by a parameter depending on the physical quantities of the membrane. We determine the total force that is required to begin the deformation of the membrane, which gives rise to a discontinuity in the curvature of the membrane across the ring.

我们研究了均匀球形流体囊泡对位于其赤道处的刚性环施加的力的反应。在固定面积和体积的全局约束和环的局部约束下,对欧拉-拉格朗日方程的线性化第一积分进行了解析求解。我们确定了球膜生成曲线的一阶扰动,其特征是膜与环的半径之差,以及与膜的物理量有关的参数。我们确定了开始膜变形所需的总力,这导致膜在环上的曲率不连续。
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引用次数: 0
Phytochemical-modulated combustion synthesis of CuFe2O4: defect architecture-driven enhancement in photocatalysis, antioxidant activity, and electrochemical sensing 植物化学调节燃烧合成CuFe2O4:缺陷结构驱动的光催化、抗氧化活性和电化学传感增强
IF 2.9 3区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2026-01-28 DOI: 10.1140/epjp/s13360-026-07317-0
R. Chaithra, A. P. Nagendra Babu, K. Sphoorthi, C. G. Renuka

Long-term, high-performance nanocatalyst development requires environmentally friendly synthesis, defect engineering, and multifunctionality. CuFe2O4 nanospinels were ecologically produced using phytogenic combustion and bioactive fuels derived from Plumeria rubra and Caesalpinia pulcherrima. The lattice constants were 4.46 and 4.88 Å, while the Plumeria and Caesalpinia crystallites had sizes of 11.56 and 10.82 nm, respectively. FESEM analysis revealed semi-spherical nanoparticles with diameters of 35.0 and 36.7 nm. UV–Vis spectroscopy revealed that Plumeria and Caesalpinia defects serve as mediators of strong electronic transitions. The indirect bandgap is 2.22 eV, while the direct bandgap is adjustable up to 2.60 eV. Photoluminescence emission at 486–624 nm revealed oxygen vacancies, antisite disorder, mixed-valence Cu⁺/Cu3⁺ and Fe3⁺ centres, and Jahn–Teller distortions. Electrochemical profiling revealed reversible redox processes with peak currents of 1.95 mA and −1.83 mA, providing sensitive biosensing capabilities. The CuFe2O4 electrode's rapid electron-transfer kinetics and numerous electroactive sites resulted in low detection limits of 0.172 μM for L-histidine and 0.329 μM for D-fructose. Plumeria nanoparticles had a higher radical-quenching efficiency (IC50) of 107.42 mg mL−1 in DPPH-based antioxidant tests than Caesalpinia nanoparticles (IC50) of 978.16 mg mL−1. After 120 min of sunlight exposure, the Plumeria catalyst reduced anthocyanin dyes by 71.84%, while the Caesalpinia catalyst reduced them by 75.86%. Kinetic analysis confirmed the pseudo-first-order behaviour at rate constants of 0.0106 and 0.0114 per minute. The two catalysts' efficiency remained between 65 and 69% after four degradation cycles. This study uses phytogenic combustion to create CuFe₂O₄ nanospinels that are defect-free, optoelectronically flexible, and catalytically stable. They are scalable nanomaterials with a wide range of beneficial properties, including antioxidant, photocatalytic, structural, optical, electrochemical, and advanced biosensing capabilities, as well as pollution degradation and multifunctional catalysis.

长期、高性能纳米催化剂的发展需要环境友好型合成、缺陷工程和多功能性。利用植物源性燃烧和产自鹅毛Plumeria rubra和Caesalpinia pulcherrima的生物活性燃料生态生产CuFe2O4纳米尖晶石。晶格常数分别为4.46和4.88 Å,而Plumeria和Caesalpinia晶体的尺寸分别为11.56和10.82 nm。FESEM分析显示,纳米颗粒直径分别为35.0 nm和36.7 nm。紫外可见光谱分析表明,鸡蛋花和羽衣甘蓝缺陷是强电子跃迁的介质。间接带隙为2.22 eV,直接带隙可调至2.60 eV。486-624 nm处的光致发光显示出氧空位、反位紊乱、混合价Cu + /Cu3 +和Fe3 +中心以及Jahn-Teller畸变。电化学分析显示,可逆氧化还原过程的峰值电流为1.95 mA和- 1.83 mA,具有灵敏的生物传感能力。CuFe2O4电极具有快速的电子转移动力学和大量的电活性位点,使得l -组氨酸和d -果糖的检出限分别为0.172 μM和0.329 μM。在dpph基抗氧化实验中,鸡蛋花纳米粒子的自由基猝灭效率(IC50)为107.42 mg mL−1,而羽衣草纳米粒子的IC50为978.16 mg mL−1。光照120 min后,Plumeria催化剂对花青素的还原率为71.84%,Caesalpinia催化剂对花青素的还原率为75.86%。动力学分析证实了在速率常数为0.0106和0.0114 / min时的伪一阶行为。经过4次降解循环后,两种催化剂的效率保持在65 - 69%之间。本研究使用植物性燃烧制备CuFe₂O₄纳米尖晶石,该尖晶石具有无缺陷、光电柔性和催化稳定性。它们是可扩展的纳米材料,具有广泛的有益特性,包括抗氧化、光催化、结构、光学、电化学和先进的生物传感能力,以及污染降解和多功能催化。
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引用次数: 0
Design and fabrication of NdFeO3 adorned on MXene: a hybrid electrode for supercapacitor applications MXene上修饰NdFeO3的设计与制备:超级电容器用混合电极
IF 2.9 3区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2026-01-28 DOI: 10.1140/epjp/s13360-025-07272-2
Wajih Ullah, Asghar Nazir, Sundas Rani, Albandari W. Alrowaily, B. M. Alotaibi, Haifa A. Alyousef, Eman Alzahrani, Abhinav Kumar, Rizwan Ul Hassan

This study investigated the electrochemical characteristics of NdFeO3 nanocomposite improved with added small quantity of MXene. The NdFeO3/MXene was synthesized using a standard solve-thermal technique and analyzed using X-ray diffraction, Fourier Transform Infrared Spectroscopy, etc . The electrochemical efficiency of the composite was tested for supercapacitors (SCs). The compositive was investigated in 3 M KOH electrolytic solution where NdFeO3/MXene was pasted on nickel foam and served as working electrode. CV revealed that NdFeO3/MXene has reached the capacitance of 1148.12 F g−1 (5 mV s−1). GCD research revealed that NdFeO3 nanoparticles along with NdFeO3/MXene nanocomposite had capacitance values of 703.17 F g−1 as well as 1315.06 F g−1 at 1 A g−1. The NdFeO3/MXene indicated that greater Ed along with Pd is 17.99 Wh kg−1, 510 W kg−1. After 4700 cycles, the material containing NdFeO3/MXene nanocomposite remained stable. Chrono test confirmed high stability of composite material. The electrochemical investigation of generated NdFeO3 nanocomposite shown that addition of MXene caused in a hybrid capacitive nature, as the suggested NdFeO3/MXene can be used as SCs electrodes in energy storage. The NdFeO3/MXene nanocomposite exhibits excellent electrochemical performance as compared to previously reported perovskite–MXene, due to its optimized hetero-interface, greater electrical conductivity, as well as abundant redox active site. The incorporation of NdFeO3 enhanced pseudo-capacitive behavior, while MXene provides quick electron transport pathway, resulting in higher specific capacitance, outstanding rate capability, and cyclic stability to earlier perovskite–MXene.

Graphical abstract

研究了添加少量MXene后改善的NdFeO3纳米复合材料的电化学特性。采用标准溶剂热法合成了NdFeO3/MXene,并用x射线衍射、傅里叶变换红外光谱等方法对其进行了分析。在超级电容器(SCs)上测试了复合材料的电化学效率。在3 M KOH电解溶液中,将NdFeO3/MXene粘贴在泡沫镍上作为工作电极,对复合材料进行了研究。CV结果表明,NdFeO3/MXene的电容量达到1148.12 F g−1 (5 mV s−1)。GCD研究表明,NdFeO3纳米粒子与NdFeO3/MXene纳米复合材料在1 A g−1下的电容值分别为703.17 F g−1和1315.06 F g−1。NdFeO3/MXene表明,随着Pd的增加,Ed增大了17.99 Wh kg−1,510 W kg−1。循环4700次后,含NdFeO3/MXene纳米复合材料保持稳定。Chrono试验证实了复合材料的高稳定性。对制备的NdFeO3纳米复合材料的电化学研究表明,MXene的加入使其具有混合电容性,表明NdFeO3/MXene可以用作储能的SCs电极。与先前报道的钙钛矿- MXene相比,NdFeO3/MXene纳米复合材料由于其优化的异质界面、更高的导电性以及丰富的氧化还原活性位点,具有优异的电化学性能。NdFeO3的掺入增强了伪电容行为,而MXene提供了快速的电子传递途径,使得比电容更高,速率能力突出,循环稳定性优于早期的钙钛矿- MXene。图形抽象
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引用次数: 0
Molecular dynamics simulation of mechanical properties in polymer nanocomposites reinforced with hydrogen and fluorine-functionalized SWCNTs 氢氟功能化SWCNTs增强聚合物纳米复合材料力学性能的分子动力学模拟
IF 2.9 3区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2026-01-28 DOI: 10.1140/epjp/s13360-026-07291-7
M. Eghbalian, R. Ansari, A. Nikparsa

This study presents the first systematic molecular dynamics investigation of polyethylene (PE) and polypropylene (PP) nanocomposites reinforced with randomly functionalized single-walled carbon nanotubes (SWCNTs). Armchair (8,8) and zigzag (14,0) SWCNTs with nearly identical diameters (10 Å) were functionalized with hydrogen and fluorine atoms at 5–25% functionalization levels and incorporated into polymer matrices at 10% volume fraction. Representative volume elements (RVEs) were subjected to tensile loading simulations up to failure using Tersoff and Dreiding potentials to quantify Young’s modulus, maximum stress, failure strain, strain energy, and toughness. Results demonstrate that increasing functionalization consistently reduces mechanical properties across all systems, with Young’s modulus decreasing from range of 60–70 GPa to the range of 40–50 GPa and maximum stress declining from around 11 GPa. Zigzag SWCNTs generally outperformed armchair configurations in stiffness and strength, while armchair SWCNTs exhibited superior strain capacity. PE-based nanocomposites showed slightly better performance than PP-based systems for certain properties. Although CNT–polymer nanocomposites have been widely studied, a systematic comparison of randomly applied hydrogen and fluorine functionalization in both PE and PP matrices has not been conducted before. Comprehensive comparative analysis between functionalization types, polymer matrices, and nanotube chiralities provides essential design guidelines for optimizing nanocomposite performance in various applications.

本研究首次对随机功能化单壁碳纳米管(SWCNTs)增强聚乙烯(PE)和聚丙烯(PP)纳米复合材料进行了系统的分子动力学研究。直径几乎相同的扶手形(8,8)和锯齿形(14,0)SWCNTs (10 Å)被5-25%功能化水平的氢和氟原子功能化,并以10%的体积分数掺入聚合物基质中。使用Tersoff和Dreiding势来量化杨氏模量、最大应力、破坏应变、应变能和韧性,代表性体积单元(RVEs)受到拉伸加载模拟直至失效。结果表明,功能化程度的提高会降低所有体系的力学性能,杨氏模量从60-70 GPa下降到40-50 GPa,最大应力从11 GPa左右下降。锯齿形SWCNTs在刚度和强度方面普遍优于扶手椅构型,而扶手椅SWCNTs表现出更强的应变能力。聚乙烯基纳米复合材料在某些性能上略优于聚丙烯基纳米复合材料。虽然碳纳米管聚合物纳米复合材料已经得到了广泛的研究,但在PE和PP基质中随机应用氢和氟功能化的系统比较之前尚未进行过。功能化类型、聚合物基质和纳米管手性之间的综合比较分析为优化纳米复合材料在各种应用中的性能提供了必要的设计指导。
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引用次数: 0
The Lee–Wick–Chern–Simons pseudo-quantum electrodynamics lee - wick - chen - simons伪量子电动力学
IF 4.8 2区 物理与天体物理 Q2 PHYSICS, PARTICLES & FIELDS Pub Date : 2026-01-28 DOI: 10.1140/epjc/s10052-026-15320-z
M. J. Neves

The Lee–Wick pseudo-quantum electrodynamics in the presence of a Chern–Simons term is studied in this paper. The paper starts with a non-local lagrangian density that sets the pseudo-Lee–Wick electrodynamics defined on a (1+2) space-time added to a non-local Chern–Simons topological term. Thus, we obtain the Lee–Wick–Chern–Simons pseudo-electrodynamics as a most complete gauge invariant model that provides a light mass associated with the Chern–Simons parameter, and also includes a Lee–Wick heavy mass. We investigate classical aspects as the potential energy for the interaction of static charges through the gauge propagator. The causality of theory is discussed through the retarded Green function in the coordinate space. The gauge field of the Lee–Wick–Chern–Simons pseudo-electrodynamics is minimally coupled to the fermions sector that includes new degree of freedoms, as a Lee–Wick heavy fermion partner of the electron. The perturbative approach for the theory is presented via effective action in which we obtain the Ward identities. We study the quantum corrections at one loop, as the electron self-energy, the vacuum polarization, and the 3-vertex. We show that the Lee–Wick mass has a fundamental role in these results, where it works like a natural regulator of the ultraviolet divergences. The (g-2) factor for the electron is obtained as function of the LW mass, and of the CS parameter. Through the optical theorem, the Lee–Wick–Chern–Simons pseudo-electrodynamics is unitary at the tree level.

本文研究了存在chen - simons项的Lee-Wick伪量子电动力学。本文从一个非局部拉格朗日密度入手,该密度将在(1+2)时空上定义的伪lee - wick电动力学添加到非局部chen - simons拓扑项上。因此,我们获得了Lee-Wick - chen - simons伪电动力学作为最完整的规范不变模型,它提供了与chen - simons参数相关的轻质量,并且还包括Lee-Wick重质量。我们研究了静态电荷通过规范传播子相互作用的经典方面的势能。通过坐标空间中的延迟格林函数讨论了理论的因果关系。Lee-Wick - chen - simons伪电动力学的规范场与包含新自由度的费米子扇区耦合最小,作为电子的Lee-Wick重费米子伙伴。通过有效作用给出了该理论的摄动方法,并得到了Ward恒等式。我们研究了单回路的量子修正,如电子自能、真空极化和三顶点。我们表明李-威克质量在这些结果中起着基本的作用,它就像紫外线发散的自然调节器。电子的(g-2)因子是LW质量和CS参数的函数。通过光学定理,lee - wick - chen - simons伪电动力学在树级上是酉的。
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引用次数: 0
Multi-observatory spectral analysis of the supersoft X-ray continuum of RX J0925.7-4758 RX J0925.7-4758超软x射线连续体的多天文台光谱分析
IF 2.1 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2026-01-28 DOI: 10.1007/s12043-025-03048-6
Parag Bhattacharya, Rabindra Mahato, Ranjeev Misra, Monmoyuri Baruah

We present a comprehensive spectral study of the supersoft X-ray source RX J0925.7-4758 using six observations from ASCA, Chandra, XMM-Newton and NICER, spanning 25 years. Our primary objective is to identify a robust non-local thermodynamic equilibrium (NLTE) spectral model that consistently fits the continuum emission across all data sets. A systematic fitting procedure revealed that only a pure-hydrogen NLTE model with effective gravity (log g = 7) could achieve acceptable fits for all observations. The composite model incorporates photoelectric absorption, interstellar medium (ISM) absorption with non-solar abundances and discrete absorption edges at known threshold energies. The effective temperatures are found to be of the order of (sim !!! 10^{5}) K and the luminosities are estimated to be (sim !! 10^{41} mathrm {erg, s}^{-1}), suggesting that the emission arises from a hot accretion disk around a white dwarf undergoing steady hydrogen burning. Additionally, we examine the relative strengths of the bound-free absorption edges in all six observations. While consistent trends are seen in earlier missions, the NICER data show variability in edge dominance, likely due to the instrumental or calibration differences. Although the continuum spectra can be modelled satisfactorily, high-resolution grating spectra from XMM-Newton reveal complex line features, including P Cygni profiles, which are not reproduced by static atmosphere models. This highlights the need for future NLTE+wind models to interpret these data more completely. Our study lays a foundation for such future analyses of high-resolution grating spectra of supersoft X-ray sources.

本文利用ASCA、钱德拉、xmm -牛顿和NICER的6个观测数据,对超软x射线源RX J0925.7-4758进行了为期25年的全面光谱研究。我们的主要目标是确定一个鲁棒的非局部热力学平衡(NLTE)光谱模型,该模型始终适合所有数据集的连续辐射。系统的拟合过程表明,只有具有有效重力(log g = 7)的纯氢NLTE模型才能对所有观测结果达到可接受的拟合。该复合模型结合了光电吸收、非太阳丰度星际介质(ISM)吸收和已知阈值能量下的离散吸收边。发现有效温度为(sim !!! 10^{5}) K数量级,光度估计为(sim !! 10^{41} mathrm {erg, s}^{-1}),这表明辐射来自白矮星周围的热吸积盘,该吸积盘正在进行稳定的氢燃烧。此外,我们在所有六个观测中检查了无界吸收边的相对强度。虽然在早期的任务中可以看到一致的趋势,但NICER数据显示边缘优势的变化,可能是由于仪器或校准的差异。虽然连续光谱可以令人满意地建模,但XMM-Newton的高分辨率光栅光谱显示出复杂的线特征,包括Cygni P剖面,这是静态大气模型无法再现的。这凸显了未来NLTE+风模型更完整地解释这些数据的必要性。本研究为今后超软x射线源高分辨率光栅光谱的分析奠定了基础。
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引用次数: 0
Spectroscopic characterization, DFT analysis, and molecular docking studies of a novel quinoline-based isonicotinohydrazide derivative 一种新型喹啉类异烟碱肼衍生物的光谱表征、DFT分析和分子对接研究
IF 2.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-28 DOI: 10.1007/s00339-025-09063-z
R. T. Usha, A. Prabakaran, S. Sivakumar, H. Thajudeen, V. S. Jamal Ahamed, M. I. Abdul Bazith, Omar M. Al-Dossary, Leda G. Bousiakou, Noureddine Issaoui

A novel functionalized quinoline derivative, (E)-N’-(7,7-dimethyl-2-oxo-4-phenyl-2,3,4,6,7,8-hexahydroquinazole-5(1 H)-ylidene) isonicotinohydrazide, is developed and produced for potential therapeutic and nonlinear optical (NLO) uses. The structural elucidation is supported by FT-IR, UV-vis, NMR, and mass spectrometry, and the results are supported by DFT calculations at the B3LYP/6-31G(d, p) level. AIM analysis is used to analyze intramolecular interactions. NLO investigations indicate significant hyperpolarizability (β = 5.498 × 10⁻³⁰ esu), with values higher than those of urea. Frontier Molecular Orbital, MEP, and TD-DFT simulations in solvents yield a band gap of 3.80 eV, which has excellent electrical and optical properties. The NBO and Fukui analyses reveal stable donor-acceptor interactions and reactive regions. The SwissADME examination validated drug-likeness, and molecular docking revealed efficient interaction with tuberculosis target proteins, indicating anti-TB activity. These findings suggest that the compound not only possesses promising electronic characteristics but also demonstrates potential therapeutic applications. Overall, the molecule combines high biological activity with improved NLO responsiveness, making it a viable option for both therapeutic and photonic applications.

一种新的功能化喹啉衍生物,(E)- n ' -(7,7-二甲基-2-氧-4-苯基-2,3,4,6,7,8-六氢喹唑-5(1 H)-乙基)异烟碱肼,被开发和生产用于潜在的治疗和非线性光学(NLO)用途。结构解析得到FT-IR、UV-vis、NMR和质谱的支持,结果得到B3LYP/6-31G(d, p)水平的DFT计算的支持。AIM分析用于分析分子内相互作用。NLO研究表明显著的超极化(β = 5.498 × 10⁻³⁰esu),其值高于尿素。溶剂中的前沿分子轨道、MEP和TD-DFT模拟得到了3.80 eV的带隙,具有优异的电学和光学性能。NBO和Fukui分析揭示了稳定的供体-受体相互作用和反应区。SwissADME检测证实了药物相似性,分子对接显示与结核靶蛋白有效相互作用,表明抗结核活性。这些发现表明,该化合物不仅具有良好的电子特性,而且具有潜在的治疗应用前景。总的来说,该分子结合了高生物活性和改进的NLO响应性,使其成为治疗和光子应用的可行选择。
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引用次数: 0
Optical properties and slow-light behavior of CdS@ITO core–shell quantum dots in the telecom band 电信波段CdS@ITO核壳量子点的光学性质和慢光行为
IF 2.8 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2026-01-28 DOI: 10.1007/s00339-026-09339-y
Shewa Getachew Mamo, Sisay Shewamare

This work presents a theoretical and numerical investigation of the optical properties and slow-light behavior of CdS@ITO core–shell quantum dots (CSQDs) designed for operation in the 1310 nm and 1550 nm telecom bands. Using quasi-static electrodynamics, Maxwell–Garnett effective medium theory, and the Drude–Sommerfeld model, we demonstrate that the ITO shell supports low-loss infrared plasmonic resonances with extinction coefficients below (kappa < 0.06). Hybrid exciton–plasmon coupling between the CdS core and ITO shell produces strong local field enhancement ((|F|^{2}> 1000)) and pronounced normal dispersion, enabling slow-light behavior with group velocities as low as (v_{g} approx 0.05c). Geometric tuning of the core radius (3–5 nm) and shell thickness (6–8 nm) enables precise alignment of the plasmonic resonance with standard telecom wavelengths. Finite element simulations confirm intense field localization at the CdS/ITO interface and enhanced internal fields within the CdS core, supporting Kerr-type nonlinear effects relevant for optical modulation. Parametric mapping of extinction, refractive index, and group index further demonstrates robust spectral tunability and low-loss performance across the near-infrared region. These findings identify CdS@ITO CSQDs as promising, CMOS-compatible nanostructures for compact optical delay lines, all-optical modulators, and other integrated photonic components operating within the telecom band.

本文对设计用于1310 nm和1550 nm电信频段的CdS@ITO核壳量子点(CSQDs)的光学特性和慢光行为进行了理论和数值研究。利用准静态电动力学、麦克斯韦-加尼特有效介质理论和Drude-Sommerfeld模型,我们证明了ITO壳层支持消光系数低于(kappa < 0.06)的低损耗红外等离子共振。CdS核心和ITO壳层之间的杂化激子-等离子体耦合产生强大的局部场增强((|F|^{2}> 1000))和明显的正常色散,使群速度低至(v_{g} approx 0.05c)的慢光行为成为可能。核心半径(3-5 nm)和外壳厚度(6-8 nm)的几何调谐使等离子体共振与标准电信波长精确对齐。有限元模拟证实了CdS/ITO界面的强场局部化和CdS核心内部场的增强,支持与光调制相关的克尔型非线性效应。消光、折射率和群指数的参数映射进一步证明了在近红外区域具有强大的光谱可调性和低损耗性能。这些发现确定CdS@ITO CSQDs是一种有前途的、与cmos兼容的纳米结构,可用于紧凑型光延迟线、全光调制器和其他在电信频段内工作的集成光子元件。
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