Article
Chemistry, Applied
Simon Pascal, San-Hui Chi, Alexei Grichine, Veronique Martel-Frachet, Joseph W. Perry, Olivier Maury, Chantal Andraud
Summary: This study reports the synthesis and optical properties investigation of amino-heptamethines, providing new insights into the two-photon absorption of this type of chromophores and exploring their potential for bio-imaging of living cells.
Article
Chemistry, Multidisciplinary
Yangyu Zhou, Wei Fang, Lina Wang, Xiaoqing Zeng, Dong H. Zhang, Mingfei Zhou
Summary: We report the presence of concerted heavy-atom tunneling in an oxygen-oxygen bond breaking reaction from cyclic beryllium peroxide to linear dioxide in a cryogenic Ne matrix, supported by temperature-dependent reaction kinetics and large kinetic isotope effects. Furthermore, we demonstrate that the tunneling rate can be influenced by noble gas atom coordination on the electrophilic beryllium center. Quantum chemistry and instanton theory calculations reveal that noble gas coordination stabilizes the reactants and transition states, leading to higher barrier heights and widths, thus significantly reducing the reaction rate.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Nikolay B. Siplivy, Anatoly I. Ivanov
Summary: We propose a three-level model of symmetry-breaking charge transfer (SBCT) in excited octupolar molecules. This model describes the dynamics of the solvent and the dye in the excited state. We introduce a distribution function in the space of two reaction coordinates and derive an evolution equation for this function. We calculate the free energy surface and discuss the conditions for the occurrence and nature of SBCT.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
E. Galiffi, M. G. Silveirinha, P. A. Huidobro, J. B. Pendry
Summary: The transition between free-flowing fluidlike Bloch waves and condensed, localized states of light on a grating moving at nearly the speed of light is observed. By introducing a technique for calculation in this regime, critical exponents and periodic oscillations in transmitted intensity in the pretransition regime are studied in detail.
Article
Chemistry, Physical
Dongbo Mi, Junqiang Xu, Yunpeng Zhang, Tenggao Zhu, Jiewen Ouyang, Xiaofeng Dong, Konstantin Chingin
Summary: Protonated water-hydrogen clusters [H+(H2O)(n)center dot m(H-2)] can be produced at room temperature through the association of protonated water clusters H+(H2O)(n) with H-2 gas, without any cooling necessary. A proposed mechanism for the formation of the protonated water-hydrogen complexes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Multidisciplinary Sciences
John P. Perdew, Adrienn Ruzsinszky, Jianwei Sun, Niraj K. Nepal, Aaron D. Kaplan
Summary: Strong correlations within a symmetry-unbroken ground-state wavefunction may manifest in approximate density functional theory as symmetry-broken spin densities or total densities, arising from soft modes of fluctuations such as spin-density or charge-density waves. An approximate density functional that breaks symmetry can be more revealing than an exact functional that does not, with examples including the stretched H-2 molecule, antiferromagnetic solids, and the static charge-density wave/Wigner crystal phase of a low-density jellium. Time-dependent density functional theory quantitatively shows that the static charge-density wave is a soft plasmon, with the frequency of a related density fluctuation dropping to zero.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Multidisciplinary Sciences
Lee R. Liu, Dina Rosenberg, P. Bryan Changala, Philip J. D. Crowley, David J. Nesbitt, Norman Y. Yao, Timur V. Tscherbul, Jun Ye
Summary: This study reports the observation of rotational ergodicity breaking in the large molecule C-12(60). The unique combination of symmetry, size, and rigidity of the molecule leads to the peculiar dynamics observed.
Article
Mathematics, Applied
Tsung-fang Wu
Summary: This study investigates the energy functional and existence of positive solutions of the Schrödinger-Poisson system under certain mathematical conditions and parameter settings.
CALCULUS OF VARIATIONS AND PARTIAL DIFFERENTIAL EQUATIONS
(2021)
Article
Materials Science, Multidisciplinary
Yaozong Hu, Haruki Watanabe
Summary: Spontaneous symmetry breaking is a common phenomenon in nature, and in this study, the behavior of a family of extensions of the N-state clock model is investigated. The results show that the exact symmetry and ground state degeneracy under periodic boundary conditions heavily depend on the system size, despite the model having manifest translation symmetry. It is found that even when exhibiting noncommutativity of the two limits, the ground state can be unique and all excitations have gaps, challenging the standard understanding of spontaneous symmetry breaking.
Article
Chemistry, Physical
Anatoly I. Ivanov
Summary: A model is proposed to explain the effect of H-bonding on charge transfer symmetry breaking in excited quadrupolar dyes. The model suggests that the H-bond strength has a small impact on the symmetry breaking degree, unless the free energy of formation of the weaker H-bond becomes positive.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Ivan F. Antipov, Anatoly I. Ivanov
Summary: This theoretical study examines the manifestations of charge transfer symmetry breaking in excited quadrupolar molecules in optical spectra. The research shows that symmetry breaking and solvent fluctuations have an impact on the dipole moments in the ground and excited states of the molecules, with significantly larger effects on the emission dipole moment. The findings also reveal the influence of polar solvent fluctuations on transition dipole moments associated with excited state absorption, in line with available experimental data.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Multidisciplinary
K. Swathi, Meleppatt Sujith, P. S. Divya, P. Merin Varghese, Andrea Delledonne, D. K. Andrea Phan Huu, Francesco Di Maiolo, Francesca Terenziani, Andrea Lapini, Anna Painelli, Cristina Sissa, K. George Thomas
Summary: The phenomenon of excited-state symmetry breaking is often observed in multipolar molecular systems, significantly affecting their photophysical and charge separation behavior. In this study, the intrinsic factors regulating excited-state symmetry breaking in multibranched systems are explored using a combination of experimental and theoretical investigation. It is found that the large Stokes shifts observed in highly symmetric phenyleneethynylenes can be explained by the presence of low-lying dark states, as confirmed by two-photon absorption measurements and TDDFT calculations. In addition, an intense fluorescence emission is observed in these systems contrary to Kasha's rule, and this behavior is explained by a novel phenomenon called symmetry swapping, which describes the inversion of the energy order of excited states as a result of symmetry breaking.
Article
Chemistry, Physical
Eric Vauthey
Summary: The emissive properties of symmetric molecules with multiple donor-acceptor branches are often similar to those of single-branched analogues due to partial localization of excitation on one branch. Understanding this excited-state symmetry breaking (ES-SB) requires real-time monitoring of the process.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Arghya Chakraborty, Thomas Brumme, Sonja Schmahl, Hendrik Weiske, Carsten Baldauf, Knut R. Asmis
Summary: Despite longstanding interest in the mechanism of salt dissolution in aqueous media, a molecular level understanding remains incomplete. Cryogenic ion trap vibrational action spectroscopy combined with electronic structure calculations has provided a detailed picture of how anion polarizability influences the competition among ion-ion, ion-water, and water-water interactions in a gas phase model system. With increasing water molecules, the formation of solvent-shared ion pairs and structural assignment become possible after considering anharmonic effects, highlighting the significance of large amplitude motion of water molecules at cryogenic temperatures.
Article
Physics, Multidisciplinary
Qianqian Chen, Shuai A. Chen, Zheng Zhu
Summary: The recent discovery of quantum many-body scars in the Rydberg-atom quantum simulator reveals a mechanism called weakly ergodicity-breaking, where nonthermal states are embedded in thermal spectra. This mechanism has been mainly studied in Hermitian systems, but we establish non-Hermitian quantum many-body scars and investigate their characteristics. We find that non-Hermitian scars exhibit enhanced coherent revival dynamics near the exceptional point and switch from the real-energy axis to the imaginary-energy axis after a real-to-complex spectrum transition. We also examine the stability of non-Hermitian scars against external fields and explore the connection to open quantum many-body systems.
Article
Chemistry, Physical
D. Giavazzi, S. Saseendran, F. Di Maiolo, A. Painelli
Summary: This paper introduces a model that combines molecular aggregates and resonance energy transfer (RET) by utilizing electrostatic intermolecular interactions. The model can describe both RET and energy delocalization and is applicable in both weak and strong coupling regimes, while considering the quantum nature of molecular vibrations.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Multidisciplinary
K. Swathi, Meleppatt Sujith, P. S. Divya, P. Merin Varghese, Andrea Delledonne, D. K. Andrea Phan Huu, Francesco Di Maiolo, Francesca Terenziani, Andrea Lapini, Anna Painelli, Cristina Sissa, K. George Thomas
Summary: The phenomenon of excited-state symmetry breaking is often observed in multipolar molecular systems, significantly affecting their photophysical and charge separation behavior. In this study, the intrinsic factors regulating excited-state symmetry breaking in multibranched systems are explored using a combination of experimental and theoretical investigation. It is found that the large Stokes shifts observed in highly symmetric phenyleneethynylenes can be explained by the presence of low-lying dark states, as confirmed by two-photon absorption measurements and TDDFT calculations. In addition, an intense fluorescence emission is observed in these systems contrary to Kasha's rule, and this behavior is explained by a novel phenomenon called symmetry swapping, which describes the inversion of the energy order of excited states as a result of symmetry breaking.
Article
Chemistry, Multidisciplinary
Sergey S. Kharintsev, Elina I. Battalova, Timur A. Mukhametzyanov, Anatoly P. Pushkarev, Ivan G. Scheblykin, Sergey V. Makarov, Eric O. Potma, Dmitry A. Fishman
Summary: Halide perovskites are important semiconducting materials with versatile applications in photovoltaics and optoelectronics, particularly due to their enhanced optical properties at crystal imperfections. This study demonstrates controlled multiphase structuring in a single perovskite crystal, using cesium lead bromine placed on a thermoplasmonic TiN/Si metasurface. This approach enables the formation of single-, double-, and triple-phase structures on demand above room temperature, leading to potential applications of dynamically controlled heterostructures with unique electronic and optical properties.
Article
Chemistry, Multidisciplinary
Brunella Bardi, Katerina V. Vygranenko, Beata Koszarna, Olena Vakuliuk, Lukasz Dobrzycki, Daniel T. Gryko, Francesca Terenziani, Anna Painelli
Summary: A new method has been developed to prepare merocyanines, including rhodols, from readily available tetrafluorohydroxybenzaldehyde and aminophenols. This method enables the synthesis of merocyanines with three fluorine atoms and additional conjugated rings under neutral, mild conditions. The transformation of the rhodol chromophore into π-expanded merocyanines allows for the modulation of photophysical properties, such as shifting absorption and emission bands across the visible spectrum, achieving a large Stokes shift, high brightness, strong two-photon absorption, and solvatofluorochromism. Detailed investigation provides insights into the different spectroscopic behavior of rhodols and new merocyanines, including solvatochromism and two-photon absorption.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Medicinal
Francesco Bertocchi, Cristina Sissa, Anna Painelli
Summary: In this tutorial, we present two alternative methods for calculating the circular dichroism (CD) spectra of non-chiral chromophores in chiral supramolecular assemblies. Despite their apparent differences, these two approaches are based on the same underlying approximations, and are expected to yield similar results. By providing explicit analytical expressions for the CD responses of a dimer in both approaches, we demonstrate their perfect equivalence. Numerical results for larger systems further validate this outcome. This tutorial aims to provide young students and scientists entering the field with a useful introduction to the fascinating topic of supramolecular chirality.
Article
Chemistry, Physical
Francesco Bertocchi, Andrea Delledonne, Guillem Vargas-Nadal, Francesca Terenziani, Anna Painelli, Cristina Sissa
Summary: Aggregates of cyanine dyes are investigated for their tunable spectral properties in this study. The study presents a joint experimental and theoretical analysis of different types of aggregates formed by a family of cyanine dyes. The analysis rationalizes the optical spectra using an essential-state model that takes into account intermolecular interactions, molecular polarizability, and vibronic coupling.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Polymer Science
Yuyao Kuang, Ze-Fan Yao, Sujeung Lim, Catherine Ngo, Megan Alma Rocha, Dmitry A. Fishman, Herdeline Ann M. Ardona
Summary: Precision control over the properties of amphiphilic peptide-polydiacetylene (PDA) conjugates in water is essential for their biomedical applications. In this study, we investigated the influence of steric and hydrophobic contributions in the peptide segments on various properties of the peptide-PDA materials, including supramolecular assembly behavior, photophysical properties, cell-material interfacing, and electrical properties. Our results demonstrate that steric effects predominantly affect the electronic structure and photophysical properties, while the size and hydrophobicity of individual residues play a more significant role in higher-order assemblies and bulk properties. These findings provide insights into the rational modulation of PDA material properties through sequence-tunable molecular volume and polarity, enabling the programmability of biomimetic conjugated polymers with adaptive functionalities.
Article
Food Science & Technology
Francesca Accardo, Barbara Prandi, Francesca Terenziani, Tullia Tedeschi, Stefano Sforza
Summary: Flavonoids in cocoa and derived products can interact with proteins, but this interaction does not affect protein bioaccessibility and digestibility during digestion. The interaction between whey proteins and catechins was evaluated in a model system and commercial milk chocolate. The solubilization, hydrolysis, and peptide profile of proteins were determined using in vitro digestion methods. The slight interaction between flavonoids and proteins did not hinder protein digestion and solubilization. The digestibility of proteins in milk chocolate was found to be complete.
FOOD RESEARCH INTERNATIONAL
(2023)
Article
Chemistry, Physical
Avery B. Dalton, Dmitry A. Fishman, Sergey A. Nizkorodov
Summary: The ultrafast electron dynamics in 4-nitrocatechol were investigated, and it was found that the electronic triplet states have a minor role in its photochemical reactions. This class of molecules may serve as strong photoacids.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Materials Science, Multidisciplinary
Davide Giavazzi, Marvin F. Schumacher, Luca Grisanti, Mattia Anzola, Francesco Di Maiolo, Jennifer Zablocki, Arne Luetzen, Manuela Schiek, Anna Painelli
Summary: This study provides a combined experimental and theoretical investigation of a new type of chiral aggregates with structure-correlated excitonic properties in the visible to near-infrared spectral range. It is found that different alkyl chain lengths can lead to different aggregation scenarios and spectroscopic features, including simultaneous blue- and red-shifted signatures, as well as dominant blue-shifted signatures. The calculation of circular dichroism including intermolecular charge transfer is explicitly expressed for the first time.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
Ettore Crovini, Rama Dhali, Dianming Sun, Tomas Matulaitis, Thomas Comerford, Alexandra M. Z. Slawin, Cristina Sissa, Francesco Azzolin, Francesco Di Maiolo, Anna Painelli, Eli Zysman-Colman
Summary: We have studied the synthesis, optoelectronic properties, and theoretical analysis of DMAC-py-TRZ, a novel TADF emitter. The structural difference between DMAC-py-TRZ and DMAC-TRZ leads to significant changes in their steric interactions and photophysics. While the bent structure of DMAC-py-TRZ hinders TADF, emission can be observed from a relaxed orthogonal excited-state geometry. The presence of both conformers in amorphous matrices contributes to the efficiency of DMAC-py-TRZ devices through efficient energy transfer.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Andrea Delledonne, Martina Orlandini, Francesca Terenziani, Paolo Pio Mazzeo, Alessia Bacchi, Lucia Carlucci, Angiolina Comotti, Jacopo Perego, Paolo Pelagatti
Summary: Three new microporous mixed-ligand MOFs (PUM310, PUM310Me(2), and PUM310CO) were synthesized through solvothermal reactions between bis-pyridine-bis-amide ligands and 2,6-naphthalenedicarboxylic acid. The structural characterization revealed polycatenated frameworks with truncated Zn-paddle wheels, and solvent removal resulted in framework rearrangement and shrinkage. The MOFs exhibited fluorescence in the solid state, and the optical spectra indicated efficient Forster resonance energy transfer (FRET) between the ndca(2-) donor and bis-pyridine acceptors, particularly in PUM310CO.
Article
Chemistry, Physical
Nerea Gonzalez-Pato, Davide Blasi, Domna M. Nikolaidou, Francesco Bertocchi, Jesus Cerda, Francesca Terenziani, Nora Ventosa, Juan Arago, Andrea Lapini, Jaume Veciana, Imma Ratera
Summary: This article reports the preparation and characterization of organic nanoparticles doped with polychlorinated trityl radicals as nanothermometers for temperature sensing. The nanoparticles show excellent thermal sensitivity and have the potential to be used as nanothermometers in bio applications.
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)