Physical Chemistry Chemical Physics最新文献_第4页

Experimental phyllotactic patterns in the wake of radially moving chemical precipitation fronts 径向移动的化学降水锋尾迹中的实验层状排列模式

IF 3.3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2026-10-19 DOI: 10.1039/d6cp02952c

G. Schuszter,M. Olasz,F. Brau,A. De Wit

引用次数: 0

Effects of core electrons on electronic stopping power in proton-irradiated lithium nanosheets 质子辐照锂纳米片中核心电子对电子停止功率的影响

IF 3.3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2026-10-19 DOI: 10.1039/d6cp02834a

Su-Na Pang,Ya-Ting Sun,Feng Wang

{"title":"Effects of core electrons on electronic stopping power in proton-irradiated lithium nanosheets","authors":"Su-Na Pang,Ya-Ting Sun,Feng Wang","doi":"10.1039/d6cp02834a","DOIUrl":"https://doi.org/10.1039/d6cp02834a","url":null,"abstract":"As the solid metal with the lowest atomic number, lithium is a typical material for investigating electronic stopping power. We investigate the electronic stopping power of lithium nanosheets for protons using real-time time-dependent density functional theory combined with Ehrenfest molecular dynamics simulations. To elucidate the role of core electrons in the energy dissipation process, we systematically compare two pseudopotential models for Li: one including only valence electrons (Li[2s1 ]) and another including core electrons (Li[1s2 2s1 ]), for both channeling and off-channeling trajectories. The results indicate that in the low-velocity regime (v ≤ 0.2 a.u.), the energy transferred by the proton is insufficient to excite the 1s core electrons; the S e is entirely dominated by valence electrons, and is insensitive to the incident trajectory. When the velocity exceeds the threshold, the contribution of core electrons gradually emerges: in the intermediate velocity regime, dynamic polarization of the electron cloud serves as the main channel to indirectly boost valence-electron excitation; at high velocity (v = 1.0 a.u.), direct ionization of 1s electrons occurs, serving as a dominant energy dissipation channel. In addition, chemical-bond formation and charge capture serve as supplementary dissipation mechanisms, with the electron-capture effect being most pronounced at a proton velocity of 0.6 a.u. This study elucidates the contribution of core electrons to the Se in lithium and provides a theoretical basis for assessing irradiation damage in lithium materials used in fusion devices.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"163 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149218277","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}

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Enhanced iodine capture performance by ionic polyimine network materials in electric field † 离子聚酰亚胺网络材料在电场†中增强碘捕获性能

IF 3.3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2026-10-19 DOI: 10.1039/d6cp02945k

Chao Yu,Cheng Tang,Man Yin,Song Qin,Ling He,Guo-Hong Tao

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Computational Insights into Defect Induced Modulation in Electronic Properties of 2D Nitride Monolayers 二维氮化物单层电子特性缺陷诱导调制的计算见解

IF 3.3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2026-10-19 DOI: 10.1039/d6cp00158k

Shreya Sarkar,Kuneh Parag,Brahmananda Chakraborty

{"title":"Computational Insights into Defect Induced Modulation in Electronic Properties of 2D Nitride Monolayers","authors":"Shreya Sarkar,Kuneh Parag,Brahmananda Chakraborty","doi":"10.1039/d6cp00158k","DOIUrl":"https://doi.org/10.1039/d6cp00158k","url":null,"abstract":"Two-dimensional (2D) nitride materials such as hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C₃N₄), and Beryllonitrene (BeN₄) have emerged as promising candidates for next-generation electronic, optoelectronic, and energy applications due to their unique structural and electronic properties. This study presents a systematic investigation of the effects of vacancy defect, specifically the role of nitrogen and constituent atom vacancies on the electronic properties of these materials. Our findings reveal that the introduction of nitrogen vacancies significantly alters the electronic characteristics of these materials. In h-BN, the presence of a nitrogen monovacancy significantly lowers the work function from 5.97 eV to 3.45 eV.Additionally, this defect reduces the band gap from 4.6 eV to 0.64 eV, driving the material toward half-metallic behaviour. This is accompanied by the emergence of flat bands near the Fermi level, indicative of strong electron-electron interactions. In g-C₃N₄, nitrogen vacancies lead to a decrease in work function and band gap, with double nitrogen vacancies rendering the material nearly metallic. In BeN₄, nitrogen vacancies result in minimal charge redistribution and a slight increase in work function, highlighting the material's unique electronic behaviour. These results underscore the potential of vacancy engineering in tuning the electronic properties of 2D nitride materials, offering avenues for the design of materials with tailored work functions and band gaps for applications in optoelectronics, spintronics, and catalysis.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"42 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149218286","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

Spacer-controlled morphology and mixed ionic-electronic transport in 2D Ruddlesden-Popper perovskites. 二维Ruddlesden-Popper钙钛矿中间隔层控制的形态和混合离子电子输运。

IF 3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2026-10-16 DOI: 10.1039/d6cp03040h

Fábio S A Abud, Adelino C Handa, José Romão Franca, Jose Antonio Souza

{"title":"Spacer-controlled morphology and mixed ionic-electronic transport in 2D Ruddlesden-Popper perovskites.","authors":"Fábio S A Abud, Adelino C Handa, José Romão Franca, Jose Antonio Souza","doi":"10.1039/d6cp03040h","DOIUrl":"https://doi.org/10.1039/d6cp03040h","url":null,"abstract":"Two-dimensional Ruddlesden-Popper (RP) halide perovskites are promising alternatives to 3D analogues because their layered structures can improve environmental stability and partially suppress ion migration. At the same time, the insertion of bulky organic spacers enhances structural anisotropy and excitonic confinement, making charge transport strongly dependent on film morphology and crystallographic orientation. Here, we investigate the layered iodide perovskites PEA2PbI4 and MeOPEA2PbI4, employing phenethylammonium (PEA) and 4-methoxyphenethylammonium (MeOPEA) as closely related organic spacers. The methoxy substitution provides a small perturbation of intermolecular interactions and crystallization kinetics while preserving the n = 1 RP framework. X-ray diffraction confirms phase-pure layered structures for both compounds, while optical measurements reveal pronounced excitonic confinement with optical gaps of 2.27 and 2.33 eV for PEA2PbI4 and MeOPEA2PbI4, respectively. Despite these similarities, hot-cast films exhibit markedly different microstructures, with MeOPEA2PbI4 having a compacted microcrystalline arrangement, whereas PEA2PbI4 displays a porous, heterogeneous morphology. Electrical measurements reveal pronounced hysteresis, and slow polarization dynamics characteristic of mixed ionic-electronic conduction. Under illumination, photoconductivity emerges predominantly in the out-of-plane geometry, highlighting the role of grain-boundary connectivity and orientation-dependent transport pathways. Transient measurements further show that light-induced ionic redistribution remains active in these layered films. Overall, the results demonstrate that subtle spacer modification controls optoelectronic behavior primarily through its influence on crystallization and mesoscale connectivity.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149190129","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

Adsorption and stabilization of surface nitrogen nanobubbles on mica. 云母表面氮纳米泡的吸附与稳定。

IF 3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2026-10-16 DOI: 10.1039/d6cp02327d

Xinyuan Nie, Zhanli Geng, Yujie Huang, Chonghai Qi, Yongquan Zhou, Lijuan Zhang, Xingya Wang, Yanwei Wang, Chunlei Wang

{"title":"Adsorption and stabilization of surface nitrogen nanobubbles on mica.","authors":"Xinyuan Nie, Zhanli Geng, Yujie Huang, Chonghai Qi, Yongquan Zhou, Lijuan Zhang, Xingya Wang, Yanwei Wang, Chunlei Wang","doi":"10.1039/d6cp02327d","DOIUrl":"https://doi.org/10.1039/d6cp02327d","url":null,"abstract":"Nanobubbles are of critical importance in mineral flotation and surface cleaning, due to their high stability and large specific surface area. Surface nanobubbles have been most commonly observed on hydrophobic or weakly wetting substrates, such as graphite; however, substrate hydrophobicity is not a strict prerequisite for their stability. In this study, stable nanobubbles were experimentally observed on superhydrophilic muscovite, motivating an investigation of their interfacial stabilization mechanism. To elucidate this behavior, we investigate the adsorption and stabilization mechanisms of nanobubbles on the muscovite (001) surface using molecular dynamics simulations. The simulations demonstrate that nanobubbles can stably adsorb onto the mica surface, reaching an internal density of 443 kg m-3. An interfacial water layer exists between the nitrogen gas and the interface, characterized by ordered hydrogen bond orientations and distinct hydrophobic properties, which collectively inhibit bubble diffusion and promote stability. Furthermore, the stable existence of nanobubbles on the mica surface was observed using quantitative nanomechanical atomic force microscopy (AFM). The stability of the nanobubbles is closely related to the structure of interfacial water, where high-density bubble structures, weak interlayer hydrogen bonding, and ordered hydrogen bond networks serve as the key factors for stable adsorption. These findings provide a theoretical foundation for understanding the microscopic mechanisms of nanobubbles at the solid-liquid interface.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149190265","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

Atomistic-scale study on the role of CNT as a nucleating agent of α-Al in Al-CNT composite. 碳纳米管在al -碳纳米管复合材料中作为α-Al成核剂作用的原子尺度研究。

IF 3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2026-10-16 DOI: 10.1039/d6cp03568j

Indrani Mukherjee, Jai Vignesh, Aditya Anand, Prosenjit Das

{"title":"Atomistic-scale study on the role of CNT as a nucleating agent of α-Al in Al-CNT composite.","authors":"Indrani Mukherjee, Jai Vignesh, Aditya Anand, Prosenjit Das","doi":"10.1039/d6cp03568j","DOIUrl":"https://doi.org/10.1039/d6cp03568j","url":null,"abstract":"Ex situ reinforcement of the A356 alloy with multi-walled carbon nanotubes (MWCNTs) markedly refines the solidification microstructure by increasing the nucleation density of the primary aluminium phase. Atomic-scale simulations are performed in the present work to capture the mechanism behind the increased nucleation of α-Al grains during the solidification of the A356 alloy due to the presence of a CNT within the melt, employing density functional theory and molecular dynamics simulations. First-principles DFT calculations are performed within the generalized gradient approximation (GGA) using the Perdew-Burke-Ernzerhof (PBE) functional with projector augmented wave (PAW) pseudopotentials to reliably capture the highly localized chemical bonding, charge transfer, and electronic hybridization at the metallic Al-CNT contact plane. Interfacial energy parameters, electronic density of states (DOS), and phonon density of states (PDOS) are extracted using density functional theory for the Al-CNT composite structure. Furthermore, the changes in the diffusion coefficient of Al atoms in the liquid state due to the presence of the CNT are calculated using the molecular dynamics simulation technique. The simulation results demonstrate strong chemical bonding at the Al-CNT interface, the presence of the CNT as a stiff substance within the Al matrix in the melt state and a reduction in the diffusion coefficient of Al atoms due to CNT inclusion, which are in excellent agreement with the experimental observations of the increased heterogeneous nucleation of α-Al grains during the solidification of the Al-CNT composite.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149190204","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

Niobium-substituted group III nitride nanocages: A series of inorganic single superatom catalysts for Suzuki reaction 铌取代III族氮化物纳米笼：铃木反应的一系列无机单超原子催化剂

IF 3.3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2026-10-16 DOI: 10.1039/d6cp03120j

Wei-Huang Wang,Zhi-Chao Zhang,Xin-Yu Shi,Yao Chen,Min-Ning Du,Wei-Ming Sun

引用次数: 0

The vibronic landscape of excitons in photosynthetic antennae. 光合触角中激子的振动景观。

IF 3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2026-10-16 DOI: 10.1039/d6cp02540d

Manuel J Llansola-Portoles, James Sturgis, Andrew Gall, Juan J Romero, Andrew A Pascal, Leonas Valkunas, Bruno Robert

{"title":"The vibronic landscape of excitons in photosynthetic antennae.","authors":"Manuel J Llansola-Portoles, James Sturgis, Andrew Gall, Juan J Romero, Andrew A Pascal, Leonas Valkunas, Bruno Robert","doi":"10.1039/d6cp02540d","DOIUrl":"https://doi.org/10.1039/d6cp02540d","url":null,"abstract":"Light harvesting and excitation energy transfer in photosynthesis generally involve chlorophyll molecules held by their host proteins at short distances from each other, resulting in excitonic coupling. The transfer of excitation energy to the reaction centres consists of exciton migration and relaxation within and between photosynthetic proteins. The dynamics of this process depend on excitonic coupling between the pigments, on the energy gaps and reorganisation energies of the excited states involved, on the disorder imposed by the proteins, and on the vibrational modes resonant with these gaps. The precise structures and vibrational landscapes of excitons are thus essential knowledge for understanding the amazing efficiency of photosynthesis. In this work, we characterise the vibrational properties of excitons in light-harvesting proteins from purple photosynthetic bacteria, which indicate on how many bacteriochlorophylls they reside and suggest in which proportions. Vibrational spectra obtained from bacteriochlorophylls in proteins generally contain additional vibronic contributions when compared to isolated pigments, which could open additional pathways for vibrationally assisted excitation energy transfer. In contrast, the absence of new vibronic contributions in the spectra of the chlorophyll-containing proteins studied here above 100 cm-1 suggests that in these complexes, vibrationally assisted excitation energy transfer occurs through the vibrational modes of chlorophyll molecules in an equilibrium configuration.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149190109","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

Structural disorder driven component dependent decomposition pathways and intermolecular interactions in HMX/1,4-PDCA energetic cocrystals: an ab initio molecular dynamics study HMX/1,4- pdca高能共晶中结构紊乱驱动的组分依赖分解途径和分子间相互作用：从头算分子动力学研究

IF 3.3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2026-10-16 DOI: 10.1039/d6cp02273a

Umair Afzal,Mengyun Mei,Weihua Zhu

{"title":"Structural disorder driven component dependent decomposition pathways and intermolecular interactions in HMX/1,4-PDCA energetic cocrystals: an ab initio molecular dynamics study","authors":"Umair Afzal,Mengyun Mei,Weihua Zhu","doi":"10.1039/d6cp02273a","DOIUrl":"https://doi.org/10.1039/d6cp02273a","url":null,"abstract":"Structural disorder in energetic cocrystals is recognized to influence their decomposition behavior, yet the underlying trends remain largely unexplored. In this work, the early-stage decomposition pathways and intermolecular interactions of both crystalline and amorphous HMX/1,4-PDCA cocrystals are investigated via ab initio molecular dynamics simulations at 2500 K. Hirshfeld surface analysis reveals that the intermolecular environment in the amorphous model experiences greater strain, characterized by fewer O···H contacts alongside increased O···O and N···O interactions, which ultimately shape the decomposition behavior. In both models, the decomposition of the cocrystal is initiated by the breakdown of HMX; however, the dominant initiation pathway critically depends on molecular packing. Specifically, the crystalline model decomposes via H-dissociation, whereas the amorphous model preferentially undergoes nitro group dissociation. Structural disorder exerts a component-dependent effect, favoring HMX decomposition while simultaneously inducing more complex and heterogeneous degradation behavior in 1,4-PDCA. The amorphous system exhibits higher initial potential energy, faster fragmentation, and enhanced atomic mobility, all pointing to accelerated decomposition kinetics. In contrast, the crystalline model displays lower final potential energy and greater yields of stable products such as H₂O and N₂, suggesting a more thermodynamically complete reaction pathway. Collectively, these findings provide valuable insights into the role of structural disorder in modulating intermolecular interactions and decomposition mechanisms in energetic cocrystals.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"85 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2026-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149173159","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