Chemical Physics Letters最新文献

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Exploring novel Na4XS (X = Se, Te) materials for UV protection and photovoltaic efficiency: First-principles approach 探索新型 Na4XS（X = Se、Te）材料的紫外线防护和光伏效率：第一原理方法

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-10-03 DOI: 10.1016/j.cplett.2024.141670

Muhammad Salman Khan , Banat Gul , Abdelhay Salah Mohamed , Ghlamallah Benabdellah , Siti Maisarah Aziz , Hijaz Ahmad , Faheem Abbas

Novel chalcogenide materials exhibit remarkable thermal stability along with regulating optoelectronic properties. The structural, optoelectronic, and transport properties of Na₄XS (X = Se, Te) materials were investigated using the most advanced density function theory. The calculated cohesive and formation energies confirm the stable nature of the studied materials. The study of their band structure profile reveals that their materials have a direct band gap and exhibit characteristics of a semiconducting nature. The determined peaks in the materials’ computed reflectance spectra suggest that they have the potential to be UV-reflective materials. This could lead to their potential use in UV-shielding devices. The negative Seebeck coefficients of the studied materials specify that they possess an n-type conductivity nature. Based on their direct energy gap, stable structure, adjustable optoelectronic performance, and remarkable thermal nature, they have significant potential for a wide range of novel and advanced technological applications.

新型钙钛矿材料具有显著的热稳定性和光电调节特性。我们利用最先进的密度函数理论研究了 Na4XS（X = Se、Te）材料的结构、光电和传输特性。计算得出的内聚能和形成能证实了所研究材料的稳定性质。对其带状结构剖面的研究表明，这些材料具有直接带隙，并表现出半导体性质的特征。在材料的计算反射光谱中确定的峰值表明，它们有可能成为紫外线反射材料。这可能会使它们用于紫外线屏蔽设备。所研究材料的负塞贝克系数表明它们具有 n 型导电性。基于它们直接的能隙、稳定的结构、可调的光电性能和显著的热特性，它们在广泛的新型先进技术应用中具有巨大的潜力。

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引用次数: 0

Icelike water molecules with single hydrogen bond donor on the surface of nano anatase and rutile particles by IR spectroscopy 利用红外光谱分析纳米锐钛矿和金红石颗粒表面具有单氢键供体的冰岛水分子

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-10-02 DOI: 10.1016/j.cplett.2024.141666

Tanveer Khan , Ming-xing Han , Xiao-wen Kong , Dan Qu , Jia-lin Bai , Zhi-qiang Wang , Rui-ting Zhang , Lin Ma , Zefeng Ren , Ke Lin

The hydration behavior of TiO₂ nanoparticles was studied by molecular dynamics simulations and a novel IR ratio spectroscopy method. It was found that the hydration water at the titanium dioxide interface contains molecules with a large number of single hydrogen bond donors, and approximately five water layers were confined within the nano-grooves of the nanoparticles. The confinement effect was observed to enhance the strength of the hydrogen bonds and to slow down the movement of the water molecules around the surface of the nanoparticles.

通过分子动力学模拟和一种新型红外比值光谱法研究了二氧化钛纳米粒子的水合行为。研究发现，二氧化钛界面上的水合水含有大量单氢键供体分子，大约有五层水被限制在纳米颗粒的纳米沟槽中。据观察，这种限制效应增强了氢键的强度，并减缓了水分子在纳米粒子表面的运动。

引用次数: 0

A hydration model of actinide complexes by exploring their multiple minima hypersurface: The case of uranyl cation 通过探索锕系元素复合物的多极小超表面，建立锕系元素复合物的水合模型：铀阳离子的情况

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-09-30 DOI: 10.1016/j.cplett.2024.141667

Alberto Guerra-Barroso , Yoana Pérez-Badell , Ana L. Montero-Alejo , Maria E. Montero-Cabrera , Luis A. Montero-Cabrera

The multiple minima hypersurface (MMH) approach is a reliable theoretical model for characterizing uranyl-water complexes in aqueous media. It provides insights into probable conformations, solubility, and reactivity through accurate exploration of the local energy landscape via quantum calculations. The approach predicts equilibria and populations of local minima, identifying pre-reactive sites and hydrolyzed ligands. By applying MMH to a wider range of molecular species, a robust theoretical framework is established for understanding the complex chemistry of environmental and nuclear materials. The approach here aims to predict the behavior of weathered uranium mining waste and enhance the study of actinide compounds.

多极小超表面（MMH）方法是表征水介质中铀水络合物的可靠理论模型。它通过量子计算对局部能谱进行精确探索，从而深入了解可能的构象、溶解性和反应性。该方法可预测局部极小值的平衡和群体，识别预反应位点和水解配体。通过将 MMH 应用于更广泛的分子物种，建立了一个强大的理论框架，用于理解环境和核材料的复杂化学性质。该方法旨在预测风化铀矿废料的行为，并加强对锕系元素化合物的研究。

引用次数: 0

Detection of nanopores with the scanning ion conductance microscopy: A simulation study 利用扫描离子电导显微镜检测纳米孔：模拟研究

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-09-30 DOI: 10.1016/j.cplett.2024.141668

Yinghua Qiu , Long Ma , Zhe Liu , Hongwen Zhang , Bowen Ai , Xinman Tu

During the dielectric breakdown process of thin solid-state nanopores, the application of high voltages may cause the formation of multi-nanopores on one chip, which number and sizes are important for their applications. Here, simulations were conducted to mimic the investigation of in situ nanopore detection with scanning ion conductance microscopy (SICM). Results show that SICM can provide accurate nanopore location and relative pore size. Detection resolution is influenced by the dimensions of the applied probe and separation between the probe and membranes, which can be enhanced under large voltages or a concentration gradient.

在薄型固态纳米孔的介电击穿过程中，施加高电压可能会导致在一个芯片上形成多个纳米孔，而这些纳米孔的数量和大小对其应用非常重要。在此，我们利用扫描离子电导显微镜（SICM）对原位纳米孔检测进行了模拟研究。结果表明，SICM 可以提供准确的纳米孔位置和相对孔径。探测分辨率受应用探针的尺寸以及探针与膜之间的分离度影响，在大电压或浓度梯度条件下，探测分辨率会提高。

引用次数: 0

Design of cross-linked hard carbon with high initial coulombic efficiency for sodium-ion batteries anode 为钠离子电池阳极设计具有高初始库仑效率的交联硬碳

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-09-28 DOI: 10.1016/j.cplett.2024.141651

Xue Li , Yating Zhang , Keke Li , Yanping Hu , Youyu Zhu , Yicheng Wang , Yuan Liu

Cross-linked hard carbon materials (SFC_zGLC₁) were prepared from Shenfu bituminous coal (SFC) and glucose (GLC) via a one-step carbonization method. The relationship between the microstructure and Na⁺ storage behavior was explored. The initial coulombic efficiency (ICE) was related to surface defects. Owing to abundant porous structure and low defects, SFC₃GLC₁ delivered the highest reversible capacity of 413.1 mAh/g at 0.02 A/g with ICE ∼84 % and excellent cycling stability (89.4 % capacity retention over 200 cycles). This work provides a facile route to develop high-performance, low-cost carbon-based anodes for next-generation sodium-ion batteries (SIBs).

以神府烟煤（SFC）和葡萄糖（GLC）为原料，通过一步碳化法制备了交联硬碳材料（SFCzGLC1）。探讨了其微观结构与 Na+ 储存行为之间的关系。初始库仑效率（ICE）与表面缺陷有关。由于具有丰富的多孔结构和较低的缺陷，SFC3GLC1 在 0.02 A/g 条件下可提供最高的可逆容量（413.1 mAh/g），ICE ∼ 84 %，并具有优异的循环稳定性（200 次循环的容量保持率为 89.4 %）。这项工作为开发用于下一代钠离子电池（SIB）的高性能、低成本碳基阳极提供了一条便捷的途径。

引用次数: 0

Low-lying Ω electronic states of BiF: Perturbative versus variational approaches of spin–orbit coupling BiF 的低洼 Ω 电子态：自旋轨道耦合的惯性与变分方法

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-09-27 DOI: 10.1016/j.cplett.2024.141660

Hao Du, Kai Wang, Wenli Zou

The low-lying

Ω

states of bismuth monofluoride (BiF) below 50000 cm⁻¹ have been theoretically studied using the multi-reference configuration interaction and the equation-of-motion coupled-cluster methods, where the spin–orbit coupling (SOC) effects are respectively considered perturbatively or variationally. Since the perturbative treatment of SOC is not a good approximation for the heavy atom Bi, the latter method exhibits higher accuracy and better agreements with the experimental spectroscopic constants. Our results show that the second

^{3} Π

state of BiF is due to the occupation on the Rydberg 7

s

-shell of Bi, which gives rise to the so-called “triplet

C

” state and its sub-states reported in the early literatures. With the help of our theoretical results, some experimentally assigned spectral bands with considerable confusion have also been clarified and reassigned.

我们采用多参考构型相互作用和运动方程耦合簇方法对单氟化铋（BiF）50000 cm-1 以下的低洼Ω态进行了理论研究，其中自旋轨道耦合（SOC）效应分别被视为扰动或变异效应。由于自旋轨道耦合效应的扰动处理对于重金属原子 Bi 来说并不是一个很好的近似方法，因此后一种方法具有更高的准确性，并且与实验光谱常数的一致性更好。我们的研究结果表明，BiF 的第二个 3Π 态是由于占据了 Bi 的 Rydberg 7s 壳，从而产生了早期文献中报道的所谓 "三重 C "态及其子态。在我们的理论结果的帮助下，一些在实验中被分配得相当混乱的光谱带也得到了澄清和重新分配。

引用次数: 0

The influence of intramolecular isotope effects on the reaction mechanisms of Ca+ + HD 分子内同位素效应对 Ca+ + HD 反应机制的影响

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-09-26 DOI: 10.1016/j.cplett.2024.141665

Di He , Wentao Li , Meishan Wang

The state-to-state quantum dynamics of the Ca⁺ + HD reaction is investigated at collision energies ranging from 2.0 to 4.0 eV based on a non-adiabatic potential energy surface. The integral cross sections are calculated and compared with previous experimental results. The integral cross section of CaH⁺ is significantly larger than that of CaD⁺. Additionally, the differential cross sections for CaH⁺ and CaD⁺ exhibit distinct trends. Rovibrationally state resolved differential cross sections reveal that the reaction for CaH⁺ is dominated by the ‘knockout’ mechanism, while the reaction for CaD⁺ is primarily governed by the stripping mechanism.

基于非绝热势能面，研究了在碰撞能量为 2.0 至 4.0 eV 时 Ca+ + HD 反应的态对态量子动力学。计算了积分截面，并与之前的实验结果进行了比较。CaH+ 的积分截面明显大于 CaD+。此外，CaH+ 和 CaD+ 的微分截面呈现出不同的趋势。振荡态分辨微分截面显示，CaH+ 的反应由 "敲除 "机制主导，而 CaD+ 的反应主要受剥离机制支配。

引用次数: 0

Electronic structure of ultrathin single-walled platinum nanotubes 超薄单壁铂纳米管的电子结构

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-09-26 DOI: 10.1016/j.cplett.2024.141664

Valeriy B. Merinov , Pavel A. Kulyamin , Pavel N. D’yachkov

Using Density Functional Theory based on the plane wave method and linearized augmented cylindrical wave method, and taking into account the spin–orbit interaction, the structural, electronic and spin properties of ultrathin single-walled nanotubes consisting of six platinum rows are obtained. The nanotubes are found to possess metallic electronic mobility, including the nonchiral Pt(6,0) with the largest number (15G₀) of ballistic channels. Analysis of the density of electronic states at Fermi level revealed that the chiral Pt(5,1) has a difference in concentration of mobile electrons with opposite spins of 1.42 times, and up to 3–4 times under a weak torsional strain.

利用基于平面波法和线性化增强圆柱波法的密度泛函理论，并考虑到自旋轨道相互作用，获得了由六排铂组成的超薄单壁纳米管的结构、电子和自旋特性。研究发现，纳米管具有金属电子迁移率，其中非手性铂(6,0)具有最多的弹道数（15G0）。费米级电子态密度分析表明，手性铂(5,1)具有相反自旋的移动电子浓度差为 1.42 倍，在弱扭转应变下可达 3-4 倍。

引用次数: 0

Development of a robust Machine learning model for Ames test outcome prediction 为艾姆斯试验结果预测开发稳健的机器学习模型

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-09-26 DOI: 10.1016/j.cplett.2024.141663

Gori Sankar Borah , Selvaraman Nagamani

The mutagenicity is an essential parameter for evaluating the safety of pharmaceuticals, chemicals, consumer products, environmentally related compounds and the Ames assay is a significant test for predicting the mutagenicity of chemical compounds. In the data-driven era, developing robust models for efficient mutagenicity prediction before synthesizing and testing in vitro has gained increasing attention. In this study, a machine learning model that could predict Ames mutagenicity based on 2D molecular descriptors was developed. A multistep filtering process that adequately helps in identifying significant descriptors was adopted in this study. Three different sets of descriptors, namely, RDKit, Mordred and CDK were used to train three machine learning algorithms, viz., random forest, xgboost and catboost. The datasets were collected from different resources to develop a robust machine learning model. The robustness of this model was further validated by comparing different available ML and DL models for Ames genotoxicity. Specifically, 12 models, including our xgboost model, were used to validate an external dataset, and our model exhibited excellent performance, with an impressive AUC of 0.97. The codes to predict the genotoxicity of a molecule is available at https://github.com/Naga270588/Genotoxicity.

致突变性是评估药物、化学品、消费品和环境相关化合物安全性的一个重要参数，而艾姆斯试验是预测化合物致突变性的一个重要试验。在数据驱动的时代，在合成和体外测试之前开发出高效的致突变性预测模型越来越受到重视。本研究开发了一种基于二维分子描述符的机器学习模型，可预测阿姆斯诱变性。本研究采用了一个多步骤过滤过程，以充分帮助识别重要的描述符。三组不同的描述符（即 RDKit、Mordred 和 CDK）被用于训练三种机器学习算法，即随机森林算法、xgboost 算法和 catboost 算法。数据集是从不同资源中收集的，用于开发稳健的机器学习模型。通过比较不同的现有艾姆斯遗传毒性 ML 和 DL 模型，进一步验证了该模型的稳健性。具体来说，包括我们的 xgboost 模型在内的 12 个模型被用于验证外部数据集，我们的模型表现出卓越的性能，AUC 达到了令人印象深刻的 0.97。预测分子遗传毒性的代码见 https://github.com/Naga270588/Genotoxicity。

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引用次数: 0

Structural and electronic properties of amorphous silicon and germanium monolayers and nanotubes: A DFT investigation 非晶硅和锗单层及纳米管的结构和电子特性：DFT 研究

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2024-09-26 DOI: 10.1016/j.cplett.2024.141647

Raphael M. Tromer , Marcelo L. Pereira Júnior , Luiz. A. Ribeiro Júnior , Douglas S. Galvão

A recent breakthrough has been achieved by synthesizing monolayer amorphous carbon (MAC). Here, we used ab initio (DFT) molecular dynamics simulations to study silicon and germanium MAC analogs. Typical unit cells contain more than 600 atoms. We also considered their corresponding nanotube structures. The cohesion energy values for MASi and MAGe are approximately 3.0 eV/atom lower than the energy ordering of silicene and germanene, respectively. Their electronic behavior varies from metallic to small band gap semiconductors. Since silicene, germanene, and MAC have already been experimentally realized, the corresponding MAC-like versions we propose are within our present synthetic capabilities.

单层无定形碳（MAC）的合成最近取得了突破性进展。在此，我们使用 ab initio (DFT) 分子动力学模拟来研究硅和锗 MAC 类似物。典型的单元格包含 600 多个原子。我们还考虑了它们相应的纳米管结构。MASi 和 MAGe 的内聚能值分别比硅烯和锗烯的能级低约 3.0 eV/原子。它们的电子行为从金属到小带隙半导体各不相同。由于硅烯、锗烯和 MAC 已经在实验中实现，我们提出的相应的类 MAC 版本也在我们目前的合成能力范围之内。

引用次数: 0

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