Computational and Theoretical Chemistry最新文献_第10页

Theoretical calculation of arsenene/SnSSe as a potential delivery carrier for anti-coronary heart disease drug 砷/SnSSe作为抗冠心病药物潜在递送载体的理论计算

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-11-04 DOI: 10.1016/j.comptc.2025.115584

Xiao Zhu, Yuchen Shi, Qinghua Yang, Yanmin Zhao, Liangzhong Zhang, Xiusheng Sheng

Cardiovascular diseases, particularly coronary heart disease (CHD), have shown a rising prevalence worldwide, underscoring the critical need for the development of innovative and effective drug delivery systems. In this study, first-principles computational techniques were employed to systematically investigate the potential of the two-dimensional material Arsenene/SnSeS as a carrier for the anti-CHD drug aspirin (ASP). Theoretical calculations suggest favorable structural stability of the material and moderate adsorption strength for the drug molecule. Charge transfer analysis indicates a transfer of 0.21 |e| electrons from ASP to the substrate. Furthermore, theoretical simulations show that the optical properties of Arsenene/SnSeS can be tuned by applied strain, with a redshift observed in the optical absorption peak. The computational model also suggests potential temperature-responsive drug release behavior. Collectively, these theoretical results provide valuable insights for the development of novel CHD treatment platforms and provide a foundation for future experimental studies.

心血管疾病，特别是冠心病（CHD）在世界范围内的患病率不断上升，这凸显了开发创新和有效的给药系统的迫切需要。本研究采用第一性原理计算技术系统地研究了二维材料Arsenene/SnSeS作为抗冠心病药物阿司匹林（ASP）载体的潜力。理论计算表明，该材料具有良好的结构稳定性和对药物分子的中等吸附强度。电荷转移分析表明，ASP向衬底转移了0.21 |00 e|电子。此外，理论模拟表明，Arsenene/ snse的光学性质可以通过施加应变来调节，在光学吸收峰中观察到红移。计算模型还显示了潜在的温度响应药物释放行为。总的来说，这些理论结果为开发新的冠心病治疗平台提供了有价值的见解，并为未来的实验研究奠定了基础。

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引用次数: 0

Chemical adsorption and reactivity of pyridine derivatives on octahedral Fe6 cluster: A theoretical DFT approach 吡啶衍生物在八面体Fe6簇上的化学吸附和反应性：理论DFT方法

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-11-04 DOI: 10.1016/j.comptc.2025.115582

Juan E. López-Cervantes, Rosa L. Camacho-Mendoza, Luis A. Zárate-Hernández, Simplicio González-Montiel, Julián Cruz-Borbolla

The present study demonstrates a relationship between the structural and electronic properties of an octahedral Fe₆ cluster and substituted pyridines, by examining parameters such as the frontier molecular orbital gap, electron affinity, ionization potential, chemical hardness, and electron-donating and electron-accepting power, among others. Chemical reactivity was evaluated based on electronic properties and factors influencing metal-ligand interaction. The computational approach employed the Perdew-Burke-Ernzerhof (PBE) functional with the 6–311++G** basis set for organic molecules and LanL2DZ effective core potential for iron atoms. A topological analysis of the electron density revealed closed-shell interaction with partial covalent character formed by the d orbitals of iron and π bonds of substituted pyridines. Adsorption energies ranged from −16.4 to −32.2 kcal/mol, with compounds containing electron-withdrawing groups and benzyl substituents showing the favorable interactions. The interactions between the Fe₆ cluster and substituted pyridines were characterized as η¹–η³ coordination type. This approach provided detailed insights into metal-ligand interactions in Fe₆ octahedral clusters, which could be valuable for the design and optimization of novel catalytic materials for applications in organic synthesis, environmental remediation, and energy storage systems.

本研究通过考察前沿分子轨道间隙、电子亲和、电离势、化学硬度、给电子和接受电子功率等参数，论证了八面体铁₆簇与取代吡啶的结构和电子性质之间的关系。根据电子性质和影响金属-配体相互作用的因素对化学反应性进行了评价。计算方法采用6-311 ++G**基集的perdu - burke - ernzerhof泛函和铁原子的LanL2DZ有效核心势。电子密度的拓扑分析揭示了由铁的d轨道和取代吡啶的π键形成的部分共价特征的闭壳相互作用。吸附能范围为−16.4 ~−32.2 kcal/mol，含有吸电子基团和苄基取代基的化合物表现出良好的相互作用。铁₆簇与取代吡啶之间的相互作用表现为η - 1 - η - 3配位型。该方法提供了铁货号八面体中金属-配体相互作用的详细信息，这对于设计和优化用于有机合成、环境修复和储能系统的新型催化材料具有重要价值。

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引用次数: 0

Macrocyclic lanthanum complexes for biogas adsorption: A DFT study 大环镧配合物对沼气吸附的DFT研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-11-04 DOI: 10.1016/j.comptc.2025.115583

Marisol Ibarra-Rodríguez , M. Esther Sánchez−Castro , Rodrigo Domínguez−García , Mario Sánchez

Adsorption and gas separation are critical processes across diverse industrial sectors, including chemical manufacturing, environmental remediation and semiconductor fabrication. This theoretical study investigates the potential of lanthanum-based coordination complexes, specifically La(mPBCP) and its tricationic counterpart [La(H₃mPBCP)]³⁺, [mPBCP]³⁻ = meta − phenylene−bridged cyclic pyrrole] for the selective capture of biogas components, CO₂, CH₄, N₂, and H₂, using dispersion−corrected density functional theory (DFT) at the PBE0-D3/def2-TZVP level. The oxidated species [La(H₃mPBCP)]³⁺ exhibited markedly enhanced adsorption energies, particularly toward CO₂ (−28.63 kcal/mol), which is attributed to significant charge transfer interactions from the gas molecules to the lanthanum center, as elucidated by natural bond orbital (NBO) analysis. Structural and electronic analyses reveal a reduced HOMO−LUMO gap and increased electrophilicity of the charged complex, correlating with its adsorption capability. While CO₂ and N₂ engage through lone−pair donation to the metal center, CH₄ exhibit an unconventional chelation−like interaction mode. These findings offer valuable mechanistic insights into the reactivity and stability of lanthanum−based systems, establishing a theoretical framework for the rational design of advanced materials tailored for biogas upgrading and selective gas separation technologies. Notably, this work underscores the critical influence of the lanthanum oxidation state in modulating adsorption affinity and selectivity.

吸附和气体分离是各种工业部门的关键过程，包括化学制造、环境修复和半导体制造。本理论研究利用分散校正密度泛函理论（DFT）在PBE0-D3/def2-TZVP水平上研究了镧基配位配合物的潜力，特别是La（mPBCP）和它的三阳离子对应物[La(H3mPBCP)]3+, [mPBCP]3−=元苯基-桥接环吡罗]在选择性捕获沼气成分，CO2, CH4， N2和H2方面的潜力。氧化产物[La(H3mPBCP)]3+的吸附能明显增强，特别是对CO2的吸附能（- 28.63 kcal/mol），这是由于气体分子向镧中心的电荷转移相互作用所致，自然键轨道（NBO）分析证实了这一点。结构和电子分析表明，带电配合物的HOMO - LUMO间隙减小，亲电性增加，与吸附能力有关。当CO2和N2通过孤对给能作用于金属中心时，CH4表现出一种非常规的螯合作用模式。这些发现为镧基体系的反应性和稳定性提供了有价值的机理见解，为合理设计适合沼气升级和选择性气体分离技术的先进材料建立了理论框架。值得注意的是，这项工作强调了镧氧化态在调节吸附亲和性和选择性方面的关键影响。

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引用次数: 0

Design of novel benzidine derivatives via regioisomeric furan, oxazole, and isoxazole substitution: quantum study of charge transport 通过区域异构体呋喃、恶唑和异恶唑取代的新型联苯胺衍生物的设计：电荷传输的量子研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-11-02 DOI: 10.1016/j.comptc.2025.115561

K. Deepakvijay, A. Prakasam

The precise modulation of charge transport in organic semiconductors remains a central challenge in the design of high-performance electronic materials. In this study, we present a systematic DFT investigation of eight novel benzidine derivatives, TF2B, TF3B, TO2B, TO4B, TO5B, TIO3B, TIO4B, and TIO5B, functionalized with furan, oxazole, and isoxazole heterocycles at different substitution positions with TPB as reference. We explore how heterocycle type and regioisomeric placement influence molecular planarity, electronic structure, optical absorption, non-covalent interactions, and charge transport properties. Charge transport analysis identifies TO2B as the most promising hole-transport material, with a reorganization energy of 0.258 eV, a hole transfer integral of 0.667 eV, and a hole transfer rate of

1.183 \times 10^{15}

s⁻¹ outperforming reference materials such as TPB and TPD. TIO4B also demonstrates an excellent hole transfer rate

9.31 \times 10^{13}

s⁻¹. These findings underscore the critical role of regioisomeric and heterocyclic engineering in optimizing next-generation hole-transport materials in organic electronics.

有机半导体中电荷输运的精确调制仍然是高性能电子材料设计中的核心挑战。在这项研究中，我们以TPB为参考，对8种新型联苯胺衍生物TF2B、TF3B、TO2B、TO4B、TO5B、TIO3B、TIO4B和TIO5B进行了系统的DFT研究，这些衍生物在不同的取代位置上被呋喃、恶唑和异恶唑杂环功能化。我们探讨了杂环类型和区域异构体放置如何影响分子平面度、电子结构、光学吸收、非共价相互作用和电荷输运性质。电荷输运分析表明，TO2B是最有前途的空穴输运材料，其重组能为0.258 eV，空穴转移积分为0.667 eV，空穴转移速率为1.183×1015 s−1，优于TPB和TPD等参考材料。TIO4B也表现出优异的空穴转移率9.31×1013 s−1。这些发现强调了区域异构体和杂环工程在优化有机电子中下一代空穴输运材料中的关键作用。

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引用次数: 0

First-principles study of Mo2CO2-supported single-atom catalysts for electrochemical H2O2 production via the 2e−ORR pathway mo2co2负载的单原子催化剂通过2e - ORR途径电化学生成H2O2的第一性原理研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-11-01 DOI: 10.1016/j.comptc.2025.115581

Junkai Wang, Jingyi Xing

Hydrogen peroxide (H₂O₂) is a versatile chemical widely used in electronics, medical disinfection, and wastewater treatment. In this work, density functional theory (DFT) calculations were employed to systematically explore the catalytic potential of single transition-metal atoms supported on Mo₂CO₂ MXene (TM-Mo₂CO₂) for electrochemical H₂O₂ production via the two-electron oxygen reduction reaction (2e⁻ ORR) pathway. The results indicate that several transition metals (Ag, Au, Cd, Cu, Fe, Pd, Ti, and Zn) exhibit excellent structural and electrochemical stability on the Mo₂CO₂ surface. Among these, Ag-Mo₂CO₂, Cu-Mo₂CO₂, and Pd-Mo₂CO₂ preferentially catalyze the 2e⁻ ORR pathway, with Ag-Mo₂CO₂ showing the most favorable performance—achieving a remarkably low overpotential (η) (0.08 V at both pH = 0 and 13) and a minimal energy barrier (0.17 eV)—significantly outperforming pristine Mo₂CO₂ in both activity and selectivity toward H₂O₂ formation. These findings demonstrate the feasibility of MXene-based single-atom catalysts (SACs) for efficient electrochemical H₂O₂ production and provide theoretical insights to guide the rational design of efficient MXene-supported 2e⁻ ORR catalysts

过氧化氢（H2O2）是一种多用途化学品，广泛应用于电子、医疗消毒和废水处理等领域。本文采用密度泛函理论（DFT）计算系统地探讨了Mo2CO2 MXene负载的单一过渡金属原子（TM-Mo2CO2）通过双电子氧还原反应（2e - ORR）途径产生H2O2的催化潜力。结果表明，几种过渡金属（Ag、Au、Cd、Cu、Fe、Pd、Ti和Zn）在Mo2CO2表面表现出优异的结构稳定性和电化学稳定性。其中，Ag-Mo2CO2、Cu-Mo2CO2和Pd-Mo2CO2优先催化2e - ORR途径，其中Ag-Mo2CO2表现出最有利的性能，实现了非常低的过电位（η）（在pH = 0和13时均为0.08 V）和最小的能垒（0.17 eV），在活性和选择性上都明显优于原始Mo2CO2。这些发现证明了mxene单原子催化剂（SACs）高效电化学生成H2O2的可行性，并为合理设计mxene负载的2e - ORR催化剂提供了理论指导

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引用次数: 0

DFT-guided design of melanin-inspired materials for high-performance organic solar cells dft引导下的高性能有机太阳能电池黑色素启发材料设计

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-11-01 DOI: 10.1016/j.comptc.2025.115580

João P. Cachaneski-Lopes , Gabriel G.B. Alves , Didier Bégué , Augusto Batagin-Neto

Organic solar cells (OSCs) have rapidly emerged as a promising alternative to traditional photovoltaic technologies, such as crystalline silicon, due to their potential for low-cost, lightweight, and flexible applications. The development of efficient, non-toxic, and earth-abundant materials has motivated the transition from fullerene-based acceptors to non-fullerene counterparts. While current non-fullerene acceptors offer improved spectral absorption, they still present limitations in terms of absorption bandwidth and exciton dissociation efficiency, which constrain overall device performance. In this work, we designed and computationally evaluated a series of donor and acceptor molecules based on Y6 derivatives and melanin-inspired motifs. Specifically, we investigated the effect of incorporating hydroxyindole-based end groups (EG_mel) into the Y6 core structure using density functional theory (DFT). Our findings show that the presence of EG_mel broadens optical absorption (red-shift of Δλ_max up to ≈ 83.61 nm with gap reduction of up to ΔE_gap ≈ −0.28 eV) and enhances electron-donating/acceptance capabilities (up to ΔR_D ≈ −0.07 and ΔR_A ≈ 0.10), key traits for high-performance OSCs. Furthermore, we assessed a set of melanin-like oligomers as potential donor materials, which showed open-circuit voltage predictions comparable to benchmark donors such as PM6 and D18. These findings underscore the potential of bio-inspired modifications, such as hydroxyindole end groups and indolic donor cores, to improve the performance and sustainability of next-generation organic photovoltaic materials.

有机太阳能电池（OSCs）由于其低成本、轻量化和灵活应用的潜力，已迅速成为传统光伏技术（如晶体硅）的有前途的替代品。高效、无毒和地球资源丰富的材料的发展推动了从富勒烯受体到非富勒烯受体的过渡。虽然目前的非富勒烯受体提供了更好的光谱吸收，但它们在吸收带宽和激子解离效率方面仍然存在局限性，这限制了整体器件性能。在这项工作中，我们设计并计算评估了一系列基于Y6衍生物和黑色素激发基序的供体和受体分子。具体来说，我们利用密度泛函理论（DFT）研究了在Y6核心结构中加入羟基吲哚基端基（EGmel）的影响。我们的研究结果表明，EGmel的存在扩大了光学吸收（红移Δλmax高达≈83.61 nm，间隙减小高达ΔEgap≈−0.28 eV），增强了电子给/接受能力（高达ΔRD≈−0.07和ΔRA≈0.10），这是高性能osc的关键特性。此外，我们评估了一组黑色素样低聚物作为潜在的供体材料，其开路电压预测结果与PM6和D18等基准供体相当。这些发现强调了生物启发修饰的潜力，如羟基吲哚端基和吲哚供体核心，以提高下一代有机光伏材料的性能和可持续性。

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引用次数: 0

Molecular diffusion mechanisms of O3, O2, and HClO for synergistic ozone and chlorine evolution O3、O2和HClO对臭氧和氯协同演化的分子扩散机制

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-11-01 DOI: 10.1016/j.comptc.2025.115575

Shurong Wu , Xia Luo , Shibin Wang , Shengwei Deng , Xing Zhong , Jian-guo Wang

The diffusion and transport of key species within the nano–microporous structures of supported metal catalysts are crucial for their performance. This study investigates an electrocatalytic system for the in-situ co-generation of ozone and hypochlorous acid. Using molecular dynamics simulations, we explore the diffusion of O₂, O₃, and HClO within TiO₂ nanoslits loaded with RuIr alloy nanoparticles, examining the effects of temperature, pressure, and the local pore environment. Results show that self-diffusion coefficients increase with temperature, more significantly for O₂ and O₃, while elevated pressure suppresses diffusion, especially under confinement. Gas adsorption on the RuIr nanoparticles restricts diffusion at low pressure, but this effect diminishes at higher pressures. In gas mixtures, differing adsorption affinities for the alloy and substrate surfaces alter diffusion behaviors: O₂ diffusion is markedly hindered at high alloy loadings, O₃ diffusion decreases nonlinearly with particle density, while HClO diffusion is less affected.

负载型金属催化剂的纳米微孔结构中关键物质的扩散和输运对催化剂的性能起着至关重要的作用。研究了臭氧和次氯酸原位共产的电催化系统。通过分子动力学模拟，我们研究了O2、O3和HClO在负载了RuIr合金纳米颗粒的TiO2纳米缝隙中的扩散，考察了温度、压力和局部孔隙环境的影响。结果表明，自扩散系数随温度的升高而增加，O2和O3的自扩散系数增加得更明显，而高压抑制扩散，尤其是在约束条件下。在低压下，RuIr纳米颗粒上的气体吸附限制了扩散，但在高压下，这种影响减弱。在混合气体中，合金和基体表面的不同吸附亲和力改变了扩散行为：高合金负载时O2扩散明显受阻，O3扩散随颗粒密度非线性降低，而HClO扩散受影响较小。

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引用次数: 0

Aging-induced changes in the molecular structure and interactions of pavement asphalt 老化诱导的路面沥青分子结构变化及其相互作用

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-10-31 DOI: 10.1016/j.comptc.2025.115579

Peng Cui , Shideng Yuan , Xuxue Zhang , Lin Wang , Xiaorong Cao , Heng Zhang

Asphalt aging critically influences pavement durability, underscoring the need to understand its molecular changes. This study explored the changes in the molecular structure and interactions of pavement virgin and aged asphalt. Research suggests that the introduction of heteroatoms during the aging process primarily alters the fundamental characteristics of asphalt molecules, such as broadening their electrostatic potential distribution (by approximately 30 %), weakening the uniform negative electrostatic potential of the central aromatic rings, and doubling the polarity of asphalt molecules (from 7.9 to 16.0). The changes in molecular properties directly affect the aggregation characteristics between different asphalt molecules. Compared to the virgin asphalt molecules, the dimers of aged asphalts exhibit higher interaction energies (−61.81 kcal mol⁻¹ vs. -39.25 kcal mol⁻¹). This interaction improves asphalt stability and durability but can increase brittleness and cracking, especially at low temperatures. The findings clarify asphalt aging mechanisms and their impact on pavement durability.

沥青老化严重影响路面耐久性，强调需要了解其分子变化。本研究探讨了路面初沥青和老化沥青分子结构的变化及其相互作用。研究表明，老化过程中杂原子的引入主要改变了沥青分子的基本特性，如扩大了其静电势分布（约30%），削弱了中心芳香环均匀的负静电势，并使沥青分子的极性翻倍（从7.9到16.0）。分子性质的变化直接影响不同沥青分子之间的聚集特性。与原始沥青分子相比，老化沥青的二聚体表现出更高的相互作用能（- 61.81 kcal mol - 1比-39.25 kcal mol - 1）。这种相互作用提高了沥青的稳定性和耐久性，但也增加了沥青的脆性和开裂性，尤其是在低温下。研究结果阐明了沥青老化机理及其对路面耐久性的影响。

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引用次数: 0

Multi-element doping of cyclic [3]anthracene for high-performance bifunctional Electrocatalysis in water splitting 环[3]蒽的多元素掺杂用于水裂解的高性能双功能电催化

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-10-31 DOI: 10.1016/j.comptc.2025.115578

Mahmoud A.S. Sakr , Hazem Abdelsalam , Mohamed Abdel Rafea , Eman Alzahrani , Nahed H. Teleb , Qinfang Zhang

The rational design of earth-abundant bifunctional electrocatalysts is vital for sustainable hydrogen production. Using density functional theory (DFT), we investigate cyclic[3]anthracene (C[3]A) frameworks doped with single-atom transition metals (Co, Cr, Cu, Mn, Sc) and co-doped with nitrogen and a third heteroatom (O, P, Si, S). Doping significantly enhances thermodynamic stability, with C[3]A–Cr being the most stable system (7.27 eV). It also narrows the HOMO–LUMO gap from 1.54 eV (pristine) to 0.52 eV (C[3]A–Cu), introducing electronic states near the Fermi level that improve charge transport. For the hydrogen evolution reaction (HER), C[3]A (ΔG_H = −0.15 eV) and C[3]A–P–N–Sc (0.16 eV) rival Pt. For the oxygen evolution reaction (OER), C[3]A–O–N–Co (η = 0.57 V) and C[3]A–N–Cu (0.67 V) outperform many catalysts. This work demonstrates that multi-element doping of π-congested frameworks enables precise tuning of stability, electronics, and catalytic activity, positioning C[3]A-based materials as promising, low-cost bifunctional electrocatalysts for overall water splitting.

合理设计地球资源丰富的双功能电催化剂对可持续制氢至关重要。利用密度泛函理论（DFT），我们研究了掺杂单原子过渡金属（Co, Cr, Cu, Mn, Sc）和共掺杂氮和第三杂原子（O， P, Si， S）的环状[3]蒽（C[3]A）框架。掺杂显著提高了热力学稳定性，其中C[3] A-Cr为最稳定的体系（7.27 eV）。它还将HOMO-LUMO的间隙从1.54 eV（原始）缩小到0.52 eV (C[3] A-Cu)，在费米能级附近引入电子态，从而改善电荷输运。对于析氢反应（HER）， C[3]A （ΔG_H = - 0.15 eV）和C[3]A - p - n - sc （0.16 eV）优于Pt。对于析氧反应（OER）， C[3]A - o - n - co （η = 0.57 V）和C[3]A - n - cu （0.67 V）优于许多催化剂。这项工作表明，多元素掺杂π-堵塞框架能够精确调节稳定性、电子学和催化活性，将C -[3]基材料定位为有前途的、低成本的双功能电催化剂，用于整体水分解。

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引用次数: 0

In silico designing of indacene core based acceptor materials with promising optoelectronic properties 具有良好光电性能的茚二烯核基受体材料的硅片设计

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-10-30 DOI: 10.1016/j.comptc.2025.115563

Ayesha Khanum , Fatiqa Zafar , Asifa Rani , Waseeq-ul-Islam Zafar , Riaz Hussain , Muhammad Ijaz , Javed Iqbal , Muhammad Adnan

Researchers are increasingly focusing on non-fullerene acceptors (NFAs) due to their superior photovoltaic performance. In this study, five novel indacene-based acceptors were designed via structural modification of a reference molecule R to enhance optoelectronic properties. Compared to R (2.03 eV), all designed molecules exhibited reduced HOMO–LUMO gaps (1.21–1.95 eV), indicating better charge transport. Frontier molecular orbital analysis confirmed efficient donor–acceptor charge transfer. All molecules showed red-shifted absorption in the visible region and lower excitation energies (with the exception of S4), supporting enhanced photovoltaic behavior. Transition density matrix (TDM) analysis revealed significant electron–hole separation. Among them, molecule S1 demonstrated the best performance, with the lowest energy gap (1.21 eV), Ex (1.09 eV), and maximum light absorption (1138 nm). When paired with the donor PTB7-Th, S1 achieved a maximum power conversion efficiency of 29.61 %, highlighting its strong potential as a high-performance NFA for practical organic solar cell applications.

由于非富勒烯受体具有优异的光电性能，研究人员越来越关注它们。本研究通过对参考分子R进行结构修饰，设计了五种新型茚二烯基受体，以增强其光电性能。与R （2.03 eV）相比，所有设计分子的HOMO-LUMO间隙减小（1.21-1.95 eV），表明电荷输运更好。前沿分子轨道分析证实了有效的供体-受体电荷转移。所有分子在可见光区都表现出红移吸收，激发能较低（S4除外），支持增强的光伏行为。跃迁密度矩阵（TDM）分析显示了显著的电子-空穴分离。其中分子S1表现最好，能隙最小（1.21 eV）， Ex最小（1.09 eV），光吸收最大（1138 nm）。当与供体PTB7-Th配对时，S1达到了29.61%的最大功率转换效率，突出了其作为实际有机太阳能电池应用的高性能NFA的强大潜力。

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引用次数: 0