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Evaluating Electronic Properties of Self-Assembled Indium Phosphide Nanomaterials as High-Efficient Solar Cell 评估作为高效太阳能电池的自组装磷化铟纳米材料的电子特性
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-11-02 DOI: 10.1002/qua.27513
Run-Ning Zhao, Hua Jin, Fan Lin, Ju-Guang Han

Geometries and electronic properties associated with relative stabilities and energy gaps of porous (InP)12n (n = 1–12) nanoclusters (NCs) (nanowires and nanosheets) are systemically studied by density functional method. The relative stabilities of (InP)12n NCs through the calculated fragmentation energies and cluster-binding energies are determined and discussed. Interestingly, the calculated energy gaps of (InP)12n nanowires and nanosheets are localized at regions of visible light energy ranges. (InP)12n are relatively wide-band semiconductor solar energy nanomaterial. The calculated density of states reveals large-sized porous (InP)12n nanosheets and nanowires with narrow pore size distribution and slight thickness and a large surface area manifest ultrahigh specific capacitance of trapping solar light energies and high light-to-electricity conversion efficiencies in solar energy absorption or conversion or photovoltaicsm. Particularly, (InP)12n NCs maintain their elemental properties of individual (InP)12 clusters in the energy gaps of (InP)12n (n > 4). NCs are almost independent of variable sizes. Specifically, the size-dependent charge transfers of In atoms in (InP)12n NCs exhibit that ionic and covalent bonding exist in (InP)12n NCs and can stabilize (InP)12n NCs. Comparison with experiment results available is made.

利用密度泛函法系统研究了多孔 (InP)12n (n = 1-12) 纳米团簇(NCs)(纳米线和纳米片)的几何形状和电子特性,以及与之相关的相对稳定性和能隙。通过计算碎裂能和簇结合能,确定并讨论了 (InP)12n NCs 的相对稳定性。有趣的是,(InP)12n 纳米线和纳米片的计算能隙定位于可见光能量范围区域。(InP)12n是一种相对宽带的半导体太阳能纳米材料。计算的态密度显示,大尺寸多孔(InP)12n 纳米片和纳米线的孔径分布窄、厚度小、比表面积大,具有捕获太阳光能的超高比电容,在太阳能吸收、转换或光电方面具有很高的光电转换效率。特别是,(InP)12n NCs 在 (InP)12n (n > 4) 的能隙中保持了单个 (InP)12 簇的元素特性。NC 几乎不受大小变化的影响。具体来说,(InP)12n NCs 中 In 原子的电荷转移与尺寸有关,这表明(InP)12n NCs 中存在离子键和共价键,并能稳定 (InP)12n NCs。研究结果与现有实验结果进行了比较。
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引用次数: 0
Generation of Database of Polymer Acceptors and Machine Learning-Assisted Screening of Efficient Candidates 生成聚合物受体数据库和机器学习辅助筛选高效候选物质
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-10-30 DOI: 10.1002/qua.27510
Mudassir Hussain Tahir, Naeem-Ul-Haq Khan, Khalid M. Elhindi

This paper presents a comprehensive approach for designing polymer acceptors for organic photovoltaic applications through the generation of an extensive database and the application of machine learning (ML) techniques. Over 40 ML models are trained for the prediction of power conversion efficiency (PCE). Histgradient boosting regressor has appeared as best model. Almost 10 k polymers are generated and their PCE values are predicted. The chemical space of polymers has been visualized and analyzed. Cluster analysis revealed significant differences among the selected polymers. Additionally, an assessment of synthetic accessibility for these polymers indicated that the majority can be synthesized with relative ease.

本文介绍了一种通过生成大量数据库和应用机器学习(ML)技术设计有机光伏应用聚合物受体的综合方法。为预测功率转换效率(PCE),训练了 40 多个 ML 模型。Histgradient boosting 回归器成为最佳模型。生成了近 10 k 种聚合物,并预测了它们的 PCE 值。对聚合物的化学空间进行了可视化分析。聚类分析显示了所选聚合物之间的显著差异。此外,对这些聚合物的合成可得性进行的评估表明,大多数聚合物的合成相对容易。
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引用次数: 0
DFT Computation, Spectroscopic, Hirshfeld Surface, Docking and Topological Analysis on 2,2,5-Trimethyl-1,3-Dioxane-5-Carboxylic Acid as Potent Anti-Cancer Agent 作为强效抗癌剂的 2,2,5-三甲基-1,3-二恶烷-5-羧酸的 DFT 计算、光谱、Hirshfeld 表面、对接和拓扑分析
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-10-29 DOI: 10.1002/qua.27509
J. Senthil kumar, N. Karthik, S. Sumathi, N. Siva Jyothi, S. Saranya, S. Jeyavijayan

The 2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid (TDCA) using both theoretical and experimental methods have been studied. The sample has been subjected to XRD, FTIR, FT-Raman, (C13 and H1) NMR, and UV–vis spectrum analysis. Then, theoretical calculations have been performed at the DFT/B3LYP/6-311++G(d,p) higher based scale. The theoretical and experimental geometrical parameters and frequencies have been compared well. Theoretical and experimental NMR chemical shifts have been determined. Absorption wavelengths of UV–Vis spectrum were experimentally measured and compared with TD-DFT predictions. Detailed explanations have been given for frontier molecular orbitals, low density gradient, distribution of Mulliken charges, molecular electrostatic potential (MEP), RDG, localized orbital location, and electron localized activities. Based on the studied 2D image of the Hirschfield surfaces, H···H (65.6%) and O···H/H···O (33.6%) are found as the controlling interactions. A high binding affinity of −6.5 Kcal/mol has been calculated against 4OAR protein. These theoretical findings of the molecule may be used as an anticancer drug candidate, which helps to explain the structural stability, reactivity and anticancer potential of TDCA. High drug affinity for the TDCA has been detected by in silico ADMET prediction.

采用理论和实验方法对 2,2,5-三甲基-1,3-二恶烷-5-羧酸(TDCA)进行了研究。对样品进行了 XRD、FTIR、FT-Raman、(C13 和 H1)NMR 和 UV-vis 光谱分析。然后,在 DFT/B3LYP/6-311++G(d,p) 高等尺度下进行了理论计算。对理论和实验的几何参数和频率进行了很好的比较。还确定了理论和实验核磁共振化学位移。实验测量了紫外可见光谱的吸收波长,并与 TD-DFT 预测进行了比较。对前沿分子轨道、低密度梯度、Mulliken 电荷分布、分子静电势 (MEP)、RDG、局部轨道位置和电子局部活动进行了详细解释。根据赫希菲尔德表面的二维图像研究发现,H--H(65.6%)和O--H/H--O(33.6%)是控制性相互作用。根据计算,该分子与 4OAR 蛋白的结合亲和力高达 -6.5 Kcal/mol。这些分子的理论发现可用作抗癌候选药物,有助于解释 TDCA 的结构稳定性、反应性和抗癌潜力。通过硅学 ADMET 预测,发现了 TDCA 的高药物亲和性。
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引用次数: 0
Revealing the Response of Structure and Decomposition Behaviors of 1, 1′-Azobis-1, 2, 3-Triazole to Pressure: A Theoretical Study 揭示 1, 1′-偶氮二咪唑-1, 2, 3-三唑的结构和分解行为对压力的响应:理论研究
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-10-29 DOI: 10.1002/qua.27502
Zhi-Ming Guo, Xi Gang, Xian-Zhen Jia

1, 1′-azobis-1, 2, 3-triazole (C4H4N8, N8) is a novel nitrogen-rich energetic material with excellent detonation performance, which has received widespread interest. Inspired by recent theories and experiments, the dependence of structural, vibrational, and electronic properties on high pressure up to 10 GPa was systematically investigated using periodic DFT calculations. It was found that the optimized structure belonged to the cis-N8 structure through comparing the theoretical IR with experimental IR spectra. The third-order Birch–Murnaghan equation of state for N8 was obtained up to 10 GPa, where the bulk modulus and its pressure derivative were 10.91 GPa and 7.689, respectively. More importantly, the pressure dependence of Laplacian bond order indicated that the five-membered ring opening was the first step in the decomposition process, and that high pressure could inhibit the decomposition process of N8 due to the reinforcement of non-covalent interactions. The present work could deepen the understanding of the energetic materials N8 under high pressure, and is of great significance to the blasting and detonation applications of N8.

1,1′-偶氮双-1,2,3-三唑(C4H4N8,N8)是一种新型富氮高能材料,具有优异的引爆性能,受到广泛关注。受最新理论和实验的启发,我们利用周期性 DFT 计算系统地研究了结构、振动和电子特性对高达 10 GPa 高压的依赖性。通过比较理论红外光谱和实验红外光谱,发现优化后的结构属于顺式-N8 结构。得到了 N8 在 10 GPa 以下的三阶 Birch-Murnaghan 状态方程,其体积模量及其压力导数分别为 10.91 GPa 和 7.689。更重要的是,拉普兰键阶的压力依赖性表明,五元环的打开是分解过程的第一步,高压可抑制 N8 的分解过程,因为非共价相互作用得到了加强。本研究可加深对高压下高能材料 N8 的认识,对 N8 的爆破和引爆应用具有重要意义。
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引用次数: 0
First-Principles Calculation of SnSe2 Material as Anode Material of Zinc Ion Battery 作为锌离子电池负极材料的 SnSe2 材料的第一原理计算
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-10-28 DOI: 10.1002/qua.27508
Ensong Zhong, Wenbo Liu

The development of high-performance ion battery anode materials is conducive to the rapid development of urban rail transit. Based on first-principles calculations, this paper studies the potential performance of the recently discovered two-dimensional material SnSe2 as a negative electrode for zinc ion batteries. By calculating the adsorption energy, the most stable adsorption configuration of Zn was determined. The band gap of intrinsic SnSe2 decreases after strain, which promotes the transition of carriers. The band gap opens after the strain occurs in the Zn adsorbed SnSe2 system (Zn-SnSe2), which confirms the regulation of strain on the band gap. The lowest diffusion barrier of Zn is 0.083 eV. The theoretical zinc storage capacity is calculated to be 387.550 mAh/g. The calculation results provide theoretical parameters for the application of SnSe2 in ion batteries.

开发高性能离子电池负极材料有利于城市轨道交通的快速发展。本文基于第一性原理计算,研究了最近发现的二维材料 SnSe2 作为锌离子电池负极的潜在性能。通过计算吸附能,确定了锌最稳定的吸附构型。本征 SnSe2 的带隙在应变后减小,从而促进了载流子的跃迁。在 Zn 吸附的 SnSe2 体系(Zn-SnSe2)中,应变发生后带隙打开,这证实了应变对带隙的调节作用。锌的最低扩散势垒为 0.083 eV。计算得出的理论储锌容量为 387.550 mAh/g。计算结果为 SnSe2 在离子电池中的应用提供了理论参数。
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引用次数: 0
Shannon Wavelet-Based Approximation Scheme for Information Entropy Integrals in Confined Domain 基于香农小波的封闭域信息熵积分近似方案
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-10-28 DOI: 10.1002/qua.27496
Sayan Banik

In this work, the author attempted to develop a Shannon wavelet-based numerical scheme to approximate the information entropies in both configuration and momentum space corresponding to the ground and adjacent excited energy states of one-dimensional Schrödinger equation appearing in non-relativistic quantum mechanics. The development of this scheme is based on the judicious use of sinc scale functions as an approximation basis and a suitable numerical quadrature to approximate entropies in position and momentum spaces. Priori and posteriori errors appearing in the approximations of wave functions and entropy integrals have been discussed. The scheme (coded in Python) has been subsequently exercised for various exactly solvable and quasi-exactly solvable non-relativistic quantum mechanical models in confined domain.

在这项工作中,作者试图开发一种基于香农小波的数值方案,以近似非相对论量子力学中出现的一维薛定谔方程的基态和相邻激发能态对应的构型空间和动量空间的信息熵。该方案的开发基于对 sinc 标度函数作为近似基础的明智使用,以及对位置和动量空间熵进行近似的合适数值正交。对波函数和熵积分近似中出现的先验误差和后验误差进行了讨论。该方案(用 Python 编码)随后被用于各种可精确求解和准精确求解的约束域非相对论量子力学模型。
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引用次数: 0
Molecular Simulation and Impact of Solvent-Based Analysis of 2-Methoxy-4-Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy 以孕酮受体为靶向治疗乳腺癌的 2-甲氧基-4-烯丙基苯酚(丁香酚)的分子模拟和基于溶剂的影响分析
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-10-26 DOI: 10.1002/qua.27506
Karthick Arumugam, Azar Zochedh, Kaliraj Chandran, Asath Bahadur Sultan, Thandavarayan Kathiresan

Breast cancer is a leading cause of cancer-related morbidity and mortality among women globally. It arises from the abnormal proliferation of cells within breast tissue and can manifest in several subtypes, classified by the expression of hormone receptors. The main objective of this work is to assess the effect of solvent on 2-methoxy-4-allylphenol's (2M4AP) in quantum chemical calculations and ability of 2M4AP to bind with the proteins associated with breast cancer. The non-toxic nature of 2M4AP was initially validated through drug-likeness studies and it complies with Lipinski's criteria. The optimization of 2M4AP structure was carried out in gas and liquid phase in DFT technique with B3LYP/6-311++G (d, p) level. Then the electronic spectrum was calculated in TD-DFT technique and the transition was determined to be n → σ*. The steadiness, charge dispersal and electronic properties were assessed and the band energy value was calculated to be 5.58 eV (gas) and 5.64 eV (liquid), exhibiting a stable confirmation of 2M4AP structure. Topological characteristics exhibited the intermolecular connections of 2M4AP along with electronic features. From the simulated results, the effect of solvent (water) in 2M4AP was very minimal and the structure is stable in both gas and liquid phase. Further, the docking studies, 2M4AP exhibited highest binding score of −7.3 kcal/mol with progesterone receptor, confirming the better ability of 2M4AP to react in hormone-positive breast cancer. The Ramachandran plot confirms the stability of interacted amino acids with the ligand molecule. Thus, 2M4AP can be considered as a potent candidate for treatment of breast cancer after clinical studies.

乳腺癌是全球妇女癌症相关发病率和死亡率的主要原因。它由乳腺组织内细胞的异常增殖引起,可表现为多种亚型,根据激素受体的表达进行分类。这项工作的主要目的是在量子化学计算中评估溶剂对 2-甲氧基-4-烯丙基苯酚(2M4AP)的影响,以及 2M4AP 与乳腺癌相关蛋白质结合的能力。通过药物相似性研究,2M4AP 的无毒性得到了初步验证,并符合 Lipinski 标准。通过 B3LYP/6-311++G (d, p) 水平的 DFT 技术,对 2M4AP 的气相和液相结构进行了优化。然后用 TD-DFT 技术计算了电子能谱,并确定跃迁为 n → σ*。对其稳定性、电荷分布和电子特性进行了评估,计算得出其带能值为 5.58 eV(气态)和 5.64 eV(液态),从而确定了 2M4AP 结构的稳定性。拓扑特征显示了 2M4AP 的分子间连接以及电子特征。从模拟结果来看,溶剂(水)对 2M4AP 的影响非常小,其结构在气相和液相中都很稳定。此外,在对接研究中,2M4AP 与黄体酮受体的结合得分最高,为 -7.3 kcal/mol,这证实了 2M4AP 与激素阳性乳腺癌的反应能力更强。拉马钱德兰图证实了与配体分子相互作用的氨基酸的稳定性。因此,经过临床研究,2M4AP 可被视为治疗乳腺癌的有效候选药物。
{"title":"Molecular Simulation and Impact of Solvent-Based Analysis of 2-Methoxy-4-Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy","authors":"Karthick Arumugam,&nbsp;Azar Zochedh,&nbsp;Kaliraj Chandran,&nbsp;Asath Bahadur Sultan,&nbsp;Thandavarayan Kathiresan","doi":"10.1002/qua.27506","DOIUrl":"https://doi.org/10.1002/qua.27506","url":null,"abstract":"<div>\u0000 \u0000 <p>Breast cancer is a leading cause of cancer-related morbidity and mortality among women globally. It arises from the abnormal proliferation of cells within breast tissue and can manifest in several subtypes, classified by the expression of hormone receptors. The main objective of this work is to assess the effect of solvent on 2-methoxy-4-allylphenol's (2M4AP) in quantum chemical calculations and ability of 2M4AP to bind with the proteins associated with breast cancer. The non-toxic nature of 2M4AP was initially validated through drug-likeness studies and it complies with Lipinski's criteria. The optimization of 2M4AP structure was carried out in gas and liquid phase in DFT technique with B3LYP/6-311++G (d, p) level. Then the electronic spectrum was calculated in TD-DFT technique and the transition was determined to be <i>n</i> → <i>σ</i>*. The steadiness, charge dispersal and electronic properties were assessed and the band energy value was calculated to be 5.58 eV (gas) and 5.64 eV (liquid), exhibiting a stable confirmation of 2M4AP structure. Topological characteristics exhibited the intermolecular connections of 2M4AP along with electronic features. From the simulated results, the effect of solvent (water) in 2M4AP was very minimal and the structure is stable in both gas and liquid phase. Further, the docking studies, 2M4AP exhibited highest binding score of −7.3 kcal/mol with progesterone receptor, confirming the better ability of 2M4AP to react in hormone-positive breast cancer. The Ramachandran plot confirms the stability of interacted amino acids with the ligand molecule. Thus, 2M4AP can be considered as a potent candidate for treatment of breast cancer after clinical studies.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 21","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142525456","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}
引用次数: 0
Computational Exploration of the Impact of Low-Spin and High-Spin Ground State on the Chelating Ability of Dimethylglyoxime Ligand on Dihalo Transition Metal: A QTAIM, EDA, and CDA Analysis 低旋和高旋基态对二甲基乙二醛肟配体与二卤过渡金属螯合能力影响的计算探索:QTAIM、EDA 和 CDA 分析
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-10-25 DOI: 10.1002/qua.27495
Suzane Leonie Djendo Mazia, Moto Ongagna Jean, Adjieufack Abel Idrice, Daniel Lissouck, Jean Claude Ndom, Désiré Bikele Mama

We have explored the chelation of dimethylglyoxime ligand to divalent (ndx: x = 6, 7, 8) transition metal (TM) cations in two media (gas phase and water) at the B3LYP//LANL2DZ/6–311+G (d,p) and B3LYP/def2-TZVP level at lower multiplicity and higher multiplicity states. Majority of the 18 optimized halide (chloride and bromide) complexes prefer square planar configuration. The correlations discerned between the experimental structural data and their estimated counterparts demonstrate a good credibility for complexes at lower multiplicity state. The basis set superposition errors (BSSEs) estimated is very small which reflects the fact that the choice of different basis sets (B3LYP//LANL2DZ/6–311+G (d,p)) introduces a slight bias in the calculation of energies. The ADMP (atom-centered density matrix propagation) simulations in water on chloride complexes indicate the irreversible nature of these M—N dissociation in trajectory simulation process. This fact explains our exclusive focus on the examination of the [glyoxime ligand]…[MX2] interactions. In addition, the solvation of (3d and 4d) transition metal chloride complexes causes a sensitive augmentation of the metal ion affinity (MIA) with an average of 0.29 and 0.24 kcal/mol. In both multiplicity states, the topological parameters have illustrated that the M—N and M—X bonds are typical metal–ligand in both media. The average ΔEorbEsteric ratio equal to 0.45 and 0.11 in gas phase and water, respectively, reveals the predominance of the contributions from non-covalent bonding interactions (NCI) compared to those of covalent bonding. But, the maximal value equal to 6.760 is obtained for bromide rhodium complex in water. NBO analysis in both media highlights the fact that a more pronounced ionic character is observed for the majority of the chloride complexes at both spin multiplicity states because of their higher retained charges on the metal atom. For [dimethylglyoxime]…[MX2] interaction (X = Cl and Br), the charge decomposition analysis demonstrates that the lowest value of the d/b ratio is found for the chloride platinum complex at lower multiplicity state in water. This is a proof of its strong relativistic effects.

我们在 B3LYP//LANL2DZ/6-311+G (d,p) 和 B3LYP/def2-TZVP 水平的低倍率和高倍率状态下,探讨了二甲基乙二醛配体与二价(ndx:x = 6、7、8)过渡金属(TM)阳离子在两种介质(气相和水)中的螯合作用。在 18 个优化的卤化物(氯化物和溴化物)配合物中,大多数都倾向于方形平面构型。实验结构数据与估计结构数据之间的相关性表明,低倍率状态下的复合物具有良好的可信度。估计的基集叠加误差(BSSEs)非常小,这反映出选择不同的基集(B3LYP//LANL2DZ/6-311+G (d,p))在计算能量时会产生轻微的偏差。在水中对氯化物络合物进行的 ADMP(原子中心密度矩阵传播)模拟表明,在轨迹模拟过程中,这些 M-N 解离具有不可逆的性质。这也是我们专注于研究[乙二醛肟配体]...[MX2]相互作用的原因。此外,(3d 和 4d)过渡金属氯化物络合物的溶解会导致金属离子亲和力(MIA)的敏感增强,平均值分别为 0.29 和 0.24 kcal/mol。在这两种多重态中,拓扑参数都表明 M-N 和 M-X 键是两种介质中典型的金属配体。气相和水中的平均ΔEorb/ΔEsteric 比率分别为 0.45 和 0.11,这表明与共价键相比,非共价键相互作用(NCI)的贡献占主导地位。但溴化铑络合物在水中的最大值为 6.760。在这两种介质中进行的 NBO 分析突出表明,在两种自旋倍率状态下,大多数氯化物络合物都具有更明显的离子特性,因为它们在金属原子上保留了更高的电荷。对于[二甲基乙二酸肟]...[MX2]相互作用(X = Cl 和 Br),电荷分解分析表明,在水中,氯化物铂络合物在较低倍率状态下的 d/b 比值最低。这证明了其强大的相对论效应。
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引用次数: 0
Phenol Photostatic Spectra and Quantum-Classical Photodynamic Deprotonation 苯酚光静态光谱和量子经典光动力去质子化作用
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-10-22 DOI: 10.1002/qua.27504
Vladimir Pomogaev, Elena Bocharnikova, Olga Tchaikovskaya, Pavel Avramov

The spectral-luminescence properties and photochemical conversions of phenol were analyzed for an isolated molecule as well as in water solvents in a continuum implicit model and explicit atomistic surroundings. This involved employing cut-edge hybrid quantum-classical methodologies to generate static optical spectra and the excited dissipative crossing potential energy curves. A combination of electronic excitations, gradient calculations, and embedding electrostatic potential fitting charges on quantum-classical molecular dynamic propagation trajectories provided statistically averaged absorption spectra. The mixed-reference spin-flip multiconfigurational linear response method based on reference triplet preprocessed in the time-dependent density-functional theory was utilized to determine conical intersections between the lowest excited and ground states, as well as two-stage transitions from the second excitation to the ground state. Non-adiabatic quantum-classical molecular dynamics defined photodissipative trajectories of excited states, their lifetimes, and crossing points through trajectory surface hopping together with the mixed-reference spin-flip and embedding electrostatic potential fitting approaches. Dyson orbitals of the extended Koopmans' theorem were applied to reveal the nature of molecular states at conical intersections and key points on photodynamic trajectories. Potential hydroxyl group cleavage predicted with conical intersections searching turns to “swift” OH deprotonation through |π→σOH*$$ {upsigma}_{mathrm{OH}}^{ast } $$⟩ transition along photodynamic propagations in contrast with “long” processes leading to benzene ring deformation with stable OH bond.

在连续隐式模型和显式原子环境中,分析了孤立分子和水溶液中苯酚的光谱发光特性和光化学转换。这包括采用切边混合量子-经典方法生成静态光学光谱和激发耗散交叉势能曲线。电子激发、梯度计算和量子经典分子动力学传播轨迹上的静电势拟合电荷嵌入相结合,提供了统计平均吸收光谱。混合参考自旋翻转多配置线性响应法基于参考三重在时变密度函数理论中的预处理,用来确定最低激发态和基态之间的锥形交叉,以及从第二激发态到基态的两级转变。非绝热量子经典分子动力学定义了激发态的光耗散轨迹、其寿命,以及通过轨迹面跳跃和混合参考自旋翻转和嵌入静电位拟合方法确定的交叉点。应用扩展库普曼斯定理的戴森轨道揭示了分子状态在锥形交叉点和光动力轨迹关键点的性质。通过|π→ σ OH * $$ {upsigma}_{mathrm{OH}}^{ast },利用锥形交叉搜索预测的潜在羟基裂解变成了 "迅速 "的 OH 去质子化。$$ ⟩转变沿着光动力传播,与 "长 "过程形成对比,"长 "过程导致苯环变形,OH 键稳定。
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引用次数: 0
Investigating the Optoelectronic Properties of 2-D and 3-D CaTi1−xCuxO3 as a Phosphor Materials: A Density Functional Theory Approach 研究作为荧光粉材料的二维和三维 CaTi1-xCuxO3 的光电特性:密度泛函理论方法
IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-10-21 DOI: 10.1002/qua.27486
Naqash H. Malik, Qaiser Rafiq, Muhammad Farooq Nasir, Sikander Azam, Muhammad Tahir Khan, Gaber A. M. Mersal, Mahmoud M. Hessien

The CaTiO3 has been extensively investigated as a highly promising optical material mostly for its optoelectronic properties and its function as a host for transition metals doped in the CaTiO3. Electronic and optical properties of CaTi1−xCuxO3 (2-D and 3-D) have been thoroughly analyzed using first-principles calculations based on Density Functional Theory (DFT). The calculations of these properties in both 2-D and 3-D configurations have performed by the use of generalized gradient approximation plus Hubbard (GGA + U). The electronic characteristics including the electronic band structure, partial density of states, and total density of states have been meticulously computed for CaTi1−xCuxO3 in both 2-D and 3-D. Upon analyzing the obtained results, we investigated that conduction and valence bands overlapped for both 2-D and 3-D structures revealing the metallic nature. We observed transitions mainly attributed to Cu-d, Ti-d, Ti-p, and O-p orbitals in both 2-D and 3-D configurations. Discussion delves into the significance of electronic band structure calculations in understanding optical properties. Peaks in the energy loss function are observed at 13 eV in both cases referred to the plasmon energy. Static values of the dielectric functions, extinction coefficient, reflectivity, and refraction are also computed. Our obtained results showed that the CaTi1−xCuxO3 compound in 3-D form is more apt for optoelectronic devices and UV-LED applications.

CaTiO3 作为一种极具发展前景的光学材料受到了广泛的研究,主要是因为它的光电特性和作为掺杂在 CaTiO3 中的过渡金属宿主的功能。基于密度泛函理论(DFT)的第一性原理计算对 CaTi1-xCuxO3 的二维和三维电子和光学特性进行了深入分析。这些特性在二维和三维构型中的计算都是通过使用广义梯度近似加哈伯德(GGA + U)进行的。对 CaTi1-xCuxO3 的电子特性,包括电子带结构、部分态密度和总态密度进行了细致的二维和三维计算。通过分析所获得的结果,我们发现二维和三维结构的导带和价带都有重叠,这揭示了其金属性质。我们观察到,在二维和三维结构中,跃迁主要归因于 Cu-d、Ti-d、Ti-p 和 O-p 轨道。讨论深入探讨了电子能带结构计算在理解光学特性方面的意义。在两种情况下,都能在 13 eV 处观察到能量损失函数的峰值,即等离子体能量。我们还计算了介电函数、消光系数、反射率和折射率的静态值。研究结果表明,三维形式的 CaTi1-xCuxO3 化合物更适合光电设备和紫外发光二极管的应用。
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引用次数: 0
期刊
International Journal of Quantum Chemistry
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