Chemical Physics最新文献

{"title":"Adsorption of indoor hazardous gases on Zn and ZnO modified MoS2 monolayers: A first-principles study","authors":"Jiantao Yin ,&nbsp;Yipeng Chen ,&nbsp;Yanhui Liu ,&nbsp;Fengxing Jiang ,&nbsp;Huanhuan Qiu ,&nbsp;Rongri Tan","doi":"10.1016/j.chemphys.2025.112634","DOIUrl":"10.1016/j.chemphys.2025.112634","url":null,"abstract":"<div><div>The detection of indoor hazardous gases is crucial for safeguarding human health, while MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> shows great potential in absorbing harmful indoor gases. However, the adsorption performance of MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayer is still very limited. In this study, first-principles theoretical calculations are employed to investigate the adsorption performance of Zn and ZnO modified MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> towards NH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, HCHO and C<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span>. We systematically examined the thermal stability, gas adsorption mechanisms and practical application potential of three modified MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> (Zn-MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, ZnO-MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> and ZnO+Zn-MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>). The results reveal that modified MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> exhibits excellent conductivity and gas adsorption capabilities. Specifically, both ZnO-MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> and ZnO+Zn-MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> exhibit strong chemisorption with the HCHO molecule, demonstrating adsorption energies of -1.915 eV and -1.985 eV, respectively. Furthermore, when the temperature reaches 348 K, ZnO-MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> shows high sensitivity (249%) and excellent recovery capability (4.2 S) towards C<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span>, indicating its potential advantages in the development of recyclable C<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> sensors. This research provides theoretical insights into utilizing MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-based sensors for detecting indoor hazardous gases.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"593 ","pages":"Article 112634"},"PeriodicalIF":2.0,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143403153","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}

{"title":"Global diabatic potential energy surfaces of the C2H system and dynamics studies of the C(3P) + CH → C2(X1Σ + g, a3Π) + H reaction","authors":"Jieyun Wang,&nbsp;Yuhui Dong,&nbsp;Ziliang Zhu,&nbsp;Wentao Li","doi":"10.1016/j.chemphys.2025.112636","DOIUrl":"10.1016/j.chemphys.2025.112636","url":null,"abstract":"<div><div>Using 11,453 high-level <em>ab initio</em> energy points, the diabatic potential energy surfaces (PESs) between the 1² A' and 2² A' states of the C₂H system were successfully constructed. In the <em>ab initio</em> calculations, the AVQZ basis set and the multi-reference configuration interaction method were adopted. It was found that there is a conical intersection in the collinear configuration. Based on this feature, a designed function and combined with the neural network method were used to construct the diabatic PESs. In addition, the topographic characteristics of the diabatic PESs were described in detail. To further evaluate the constructed diabatic PES, the C(³P) + CH → C₂(X¹Σ + g, <em>a</em>³Π) + H reaction was studied using quantum method. Several dynamical results were reported and compared with previous studies. The reasonable dynamical results suggest that the diabatic PESs constructed in this paper is suitable for varieties of dynamical studies of the C₂H system.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"593 ","pages":"Article 112636"},"PeriodicalIF":2.0,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143349973","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}

{"title":"Preparation of NiO nanocrystals with different morphologies and their supercapacitive performance","authors":"Xiaohui Wang ,&nbsp;Hongqing Chen ,&nbsp;Leifang Liu ,&nbsp;Longlong Geng ,&nbsp;Jiangshan Zhao ,&nbsp;Yanxia Wang ,&nbsp;Wei Liu ,&nbsp;Zhigang Wang ,&nbsp;Zhen Li ,&nbsp;Lingmin Sun ,&nbsp;Xinyu Bao","doi":"10.1016/j.chemphys.2025.112637","DOIUrl":"10.1016/j.chemphys.2025.112637","url":null,"abstract":"<div><div>Three Ni(OH)₂ samples of β phase, α phase and mixed phase were prepared by gas-liquid diffusion method respectively. In this simple synthesis system, nanosheets-like β-Ni(OH)₂ and microflower-like mixed phase-Ni(OH)₂ can be obtained by changing the type and concentration of nickel salts; whereas particle-like α-Ni(OH)₂ could be obtained using ammonium carbonate instead of ammonia water as a precipitation agent. In this work, the evolution mechanism of various morphologies was discussed in detail. Then three NiO samples were prepared by calcining the corresponding precursor of nickel hydroxide and characterized using XRD, SEM, TEM, XPS and other techniques to analyze structure and morphology. The electrochemical test results showed that nanosheets-like NiO-β exhibited the best supercapacitive performance.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"593 ","pages":"Article 112637"},"PeriodicalIF":2.0,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143341633","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}

{"title":"Atomistic insights into the pyrolysis characteristics of cis-pinane by ReaxFF molecular dynamics simulation","authors":"Yalan Liu ,&nbsp;He Zhang ,&nbsp;Youxiang Shao","doi":"10.1016/j.chemphys.2025.112638","DOIUrl":"10.1016/j.chemphys.2025.112638","url":null,"abstract":"<div><div>A series of ReaxFF molecular dynamic simulations, in conjunction with density functional theory (DFT), were employed to comprehensively examine the chemical process associated with the high-temperature dissociation of <em>cis</em>-pinane. The pyrolysis of <em>cis</em>-pinane predominantly via a simple C<img>C bond cleavage to form CH₃ and C₉H₁₅, or isomerizes via C<img>C bond fission on the ring to highly active diradicals followed by the production of C₆H₁₁, C₄H₇, C₅H₉ and C₃H₅ radicals, which subsequently undergo dissociation into lower molecular weight species. Various characteristic decomposition products (e.g., C₂H₄, C₄H₆, C₃H₆, C₃H₄, H₂, and so on.) have been identified through secondary reactions. The apparent activation energy obtained through ReaxFF simulations is found to be in close alignment with experimental value. The present computational findings could deepen the knowledge of <em>cis</em>-pinane pyrolysis and provide fundamental guidance for the design and application of alternative substitutes for jet fuel.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"593 ","pages":"Article 112638"},"PeriodicalIF":2.0,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143341636","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}

{"title":"Effect of surface modification on the stability and thermophysical properties of copper oxide nanolubricants","authors":"Zhihui Jia,&nbsp;Shan Qing,&nbsp;Tao Zhu,&nbsp;Mingci Hu,&nbsp;Mengmeng Ma","doi":"10.1016/j.chemphys.2025.112639","DOIUrl":"10.1016/j.chemphys.2025.112639","url":null,"abstract":"<div><div>It is of significant economic value to improve the stability and thermophysical properties of the lubricating oil utilized in turbine thrust bearings. Adding copper oxide (CuO) nanoparticles to the lubricating oil is an effective modification method. In this study, an organophilic silane coupling agent, γ-methacryloxypropyltrimethoxysilane (abbreviated as γ-MPS), was employed for the surface modification of CuO nanoparticles to enhance the suspension stability of CuO nanofluids. The results indicate that the modification was successful, with a grafting rate of 21.552 %. The γ-MPS modified CuO nanofluid exhibited a lower agglomeration effect, and the size of the agglomerated CuO nanofluid decreased from 479.8 nm to 356.7 nm compared to the unmodified CuO nanofluid. The γ-MPS modified CuO nanofluid remained stable without sedimentation for 14 days. At 90 °C, its viscosity increased from 19.3 mPa·s to 20.56 mPa·s, and its thermal conductivity rose from 0.1797 W/m·K to 0.1903 W/m·K, compared to the unmodified CuO nanofluid.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"593 ","pages":"Article 112639"},"PeriodicalIF":2.0,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143341826","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}

{"title":"Detecting decomposition gases with Ni-doped MoS2: A first-principles DFT calculation","authors":"Saimur Rahman Arnab,&nbsp;Joyita Halder,&nbsp;Md. Shafiqul Islam","doi":"10.1016/j.chemphys.2025.112621","DOIUrl":"10.1016/j.chemphys.2025.112621","url":null,"abstract":"<div><div>This simulation study describes first-principles density functional theory (DFT) calculations to investigate the potential of nickel-doped molybdenum disulfide (Ni–MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>) as a gas sensor. The primary objective is to determine the optimal two dimensional transitional metal dichalcogenide (2D-TMD) material for gas sensing applications for detecting the decomposition gases of sulfur hexafluoride (SF<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span>) to identify internal faults in gas-insulated switchgear (GIS). By examining the structural, electrical, and sensing properties of Ni–MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, the effectiveness in detecting decomposition gases is demonstrated. The findings provide valuable insights into the fundamental mechanisms of gas sensing in Ni–MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, offering guidance for the development of more efficient gas sensing technologies. The results indicate that Ni–MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> is a promising material for detecting of three typical SF<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> decomposition gases SO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, SOF<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> and SO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>F<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>. This study establishes a conceptual framework for experimental simulations of Ni–MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> materials and concludes with recommendations for enhancing SF<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> decomposition gas sensing performance.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"593 ","pages":"Article 112621"},"PeriodicalIF":2.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143341635","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}

{"title":"Tailoring the physical properties of InSnX3 (X = F, Cl) perovskites via pressure: A path toward sustainable optoelectronics","authors":"Ovijit Das ,&nbsp;Jahid Kabir Rony ,&nbsp;Pallab Kumar Karmaker ,&nbsp;Mst.A. Khatun ,&nbsp;Md Murshidul Islam ,&nbsp;M.H. Mia ,&nbsp;Md Saiduzzaman ,&nbsp;Minhajul Islam","doi":"10.1016/j.chemphys.2025.112635","DOIUrl":"10.1016/j.chemphys.2025.112635","url":null,"abstract":"<div><div>The present research employs ab-initio modeling via density functional theory to study the key physical characteristics of non-toxic, lead-free metal-based halide perovskites under pressure, aiming to explore their potential applications as photovoltaic materials and in optoelectronic technology. To demonstrate the compounds' supremacy for practical applications, the structural, dynamical, bonding, optoelectronic, elastic, and mechanical adaptabilities of InSnX₃ (X = F, Cl) are specifically explored under hydrostatic pressures spanning from 0 to 5 GPa. The structures show excellent accuracy in the lattice constants of InSnF₃ (4.728 Å) and InSnCl₃ (5.568 Å), supporting the previously released data. The TB-mBJ functional, along with the GGA-PBE scheme, is utilized to obtain a more accurate band gap. The calculated band gap values from both the GGA-PBE and TB-mBJ methods confirm the indirect semiconducting nature of the materials at 0 GPa pressure. However, as pressure increases, the band gap narrows, enhancing the material's conductivity and initiating a transition from a semiconductor to a metallic state. The application of hydrostatic pressure leads to a notable reduction in the electronic band gap, with InSnF₃ and InSnCl₃ showing initial values of 0.65 eV and 0.69 eV at 0 GPa, respectively, decreasing to 0 eV for both compounds under 5 GPa. Utilizing the TB-mBJ potential improves the precision of the band gap calculation, resulting in values of 1.12 eV for InSnF₃ and 1.45 eV for InSnCl₃ at 0 GPa. The charge concentration mapping reveals the types of ionic and covalent bonds in In−F(Cl) and Sn−F(Cl), respectively, as well as the reduction in bond lengths induced by external pressure. When stress is applied, both the optical absorption and photoconductivity are significantly improved, demonstrating the applicability of the selected perovskites in a variety of visible and ultraviolet optoelectronic components. In a similar vein, hydrostatic pressure has a major effect on mechanical characteristics while preserving mechanical stability. When pressure is exerted, both perovskites exhibit increased ductility and maintain the Born stability criteria.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"592 ","pages":"Article 112635"},"PeriodicalIF":2.0,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143158620","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}

{"title":"Europium doped silicon nanoparticles for “turn-on” ratiometric fluorescent discrimination of leucine enantiomers","authors":"Yaning Duan,&nbsp;Chen Liu,&nbsp;Cancan Lu,&nbsp;Xuan Liao,&nbsp;Liwei Ma,&nbsp;Cuiling Ren,&nbsp;Hongli Chen","doi":"10.1016/j.chemphys.2025.112615","DOIUrl":"10.1016/j.chemphys.2025.112615","url":null,"abstract":"<div><div><span>d</span>-leucine has potential significance in preventing epilepsy seizures and diagnosing diabetes, so detecting <span>d</span>-leucine, especially in its racemate is crucial. In this paper, chiral fluorescent silicon nanoparticles Eu-LSiNPs were synthesized at room temperature and a dual emission system Eu-LSiNPs/TC based on the “antenna effect” between Eu³⁺ and tetracycline (TC) was developed. Eu-LSiNPs/TC showed two distinctive emission at 510 nm and 616 nm, its fluorescence at 510 nm can be significantly enhanced while the signal at 616 nm can be decreased by <span>d</span>-leucine, whereas <span>l</span>-leucine has less impact on the fluorescence intensity of Eu-LSiNPs/TC, indicating that it can be used as an effective “turn-on” ratiometric fluorescent probe for discriminating leucine enantiomers. The sensitivity of Eu-LSiNPs/TC towards <span>d</span>-leucine is 18.4-fold higher than that of <span>l</span>-leucine. Compared with single emission nanosensors, Eu-LSiNPs/TC showed better stability and repeatability. Lastly, its chiral discrimination mechanism towards Leu enantiomers was systematically investigated.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"593 ","pages":"Article 112615"},"PeriodicalIF":2.0,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143341825","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}

{"title":"Mechanical and electronic properties of a novel cubic silicon allotrope with direct band gap: First-principles calculation","authors":"Runling Yang ,&nbsp;Heng Liu ,&nbsp;Qingyang Fan","doi":"10.1016/j.chemphys.2025.112622","DOIUrl":"10.1016/j.chemphys.2025.112622","url":null,"abstract":"<div><div>In the present manuscript, a cubic cage-like silicon allotrope, designated as Si₉₆<img>I and belonging to the <em>Fd</em>-3 <em>m</em> space group, is put forward. Employing first-principles calculations, a detailed exploration and analysis of its structural, mechanical, and electronic characteristics were carried out. Under normal ambient pressure conditions, Si₉₆<img>I demonstrates remarkable mechanical, kinetic, and thermal stabilities. Distinguishing itself from diamond-Si, Si₉₆<img>I exhibits ductility and possesses a notably low density of 1.409 g/cm³, which can be attributed to its relatively large pore structure. Furthermore, in terms of elastic mechanics, the anisotropy of this novel silicon material is found to be less significant than that of diamond silicon. This implies that the direction has a lesser impact on its elastic modulus. Most importantly, Si₉₆<img>I is identified as a semiconductor with a direct and narrow band gap of 0.73 eV, endowing it with great potential to fuel future advancements in the optoelectronic industry as well as in the realm of new energy materials. The superior visible light absorption characteristics also make it a highly promising candidate material for next-generation solar cells.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"592 ","pages":"Article 112622"},"PeriodicalIF":2.0,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143158622","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}

{"title":"Impact of terminal group on temperature-dependent excited state relaxation in cationic dyes","authors":"Yuri Piryatinski ,&nbsp;Anatoly Verbitsky ,&nbsp;Markiian Malynovskyi ,&nbsp;Aleksey Rozhin ,&nbsp;Oleksiy Kachkovsky ,&nbsp;Kateryna Maiko ,&nbsp;Yuri Slominskii ,&nbsp;Petro Lutsyk","doi":"10.1016/j.chemphys.2025.112620","DOIUrl":"10.1016/j.chemphys.2025.112620","url":null,"abstract":"<div><div>Cationic organic dyes carry a positive charge distributed along the molecule, and the localization of this charge significantly affects their symmetry and optical properties. Depending on the different factors (topology of the terminal groups, the polarity of the solvent, and the temperature) the polyene, polymethine, or donor-acceptor structure form in such dyes, and excited state relaxation for such systems is not fully explored, particularly at low temperatures. At room temperature, the studied cationic dyes, regardless of symmetry in the ground state, are mostly symmetrical in the excited state. At low temperatures, charge localization effects become evident, leading to symmetry breaking in both ground and excited states. In this paper, we distinguish how terminal groups at the end of the cationic dyes impact the relaxation of excited states by analyzing experimental low-temperature time-resolved spectra combined with quantum-chemical calculations. Distinctive emission (690 nm) in the anti-Stokes range of polymethine band (700–730 nm) features polyene structures forming depending on the temperature, solvent polarity, and charge-donating properties of the dye's terminal groups. Furthermore, in low-temperature time-resolved photoluminescence, a 760 nm band is distinguished and associated with intramolecular charge transfer. Our calculations revealed unequal distribution of total positive charge in different molecular fragments (polymethine chain and terminal groups) and formation of negative charge on polymethine chain. We propose a model of excited state relaxation transitions for linear cationic molecular systems that enable donor-acceptor features. This model offers valuable insights for designing new functional materials with tunable properties or efficient energy transfer systems for artificial photosynthesis.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"592 ","pages":"Article 112620"},"PeriodicalIF":2.0,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143158621","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}