Article
Chemistry, Physical
Davide Barbiero, Gianluca Bertaina, Michele Ceotto, Riccardo Conte
Summary: We combine the quasi-classical trajectory approach with an ab initio potential energy surface to investigate the vibrational spectroscopy of the OH stretch region in water octamer clusters, which are precursors of ice. In contrast to a previous assignment that involved 5 conformers and a solvated form of the water heptamer, our findings suggest that the spectroscopic features can be attributed to the 4 lower-energy conformers of the octamer.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Mayanak K. Gupta, Jingxuan Ding, Dipanshu Bansal, Douglas L. Abernathy, Georg Ehlers, Naresh C. Osti, Wolfgang G. Zeier, Olivier Delaire
Summary: This study provides critical insights into the atomistic mechanisms underlying fast ion conduction in the superionic material Cu7PSe6, through inelastic and quasielastic neutron scattering measurements and molecular dynamics simulations. The results reveal that the diffusion of copper ions is limited by intercluster hopping controlled by selective anharmonic phonons. The thermal conductivity is dominated by low-energy acoustic phonon modes of the crystal framework. These findings highlight the importance of strongly anharmonic effects in superionic systems.
ADVANCED ENERGY MATERIALS
(2022)
Article
Physics, Applied
Jixiong He, Jun Liu
Summary: This study investigates the effects of anharmonicity on phonon transport in strongly anharmonic crystals at finite temperatures and proposes a more robust fitting strategy, SSFM, to extract phonon lifetimes. SSFM alleviates the need for accurate temperature-dependent eigenvectors, making it suitable for analyzing strongly anharmonic crystals at high temperatures.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Physical
Michael A. Sauer, Matthias Heyden
Summary: This paper introduces a fully anharmonic analysis method for molecular vibrations based on a time correlation formalism, eliminating the need for harmonic or quasi-harmonic approximations. Through molecular dynamics simulations, this new approach can accurately identify the collective degrees of freedom associated with molecular vibrations at any given frequency, unambiguously characterizing the anharmonic nature of low-frequency vibrations in the far-infrared spectrum.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Maria Judit Montes de Oca-Estevez, Beatriz Darna, Borja Garcia-Ruiz, Rita Prosmiti, Tomas Gonzalez-Lezana, Debasish Koner
Summary: This study investigates the reactive collision between Ar-36 and the (ArH+)-Ar-36 species using quantum mechanical (QM), quasiclassical trajectories (QCT), and statistical quantum mechanical (SQM) approaches. The reaction probabilities, cross sections, and rate constants at different temperatures are obtained. Cumulative distributions as a function of collision time and selected QCT for specific dynamical mechanisms are analyzed. The SQM predictions are consistent with the QM results, supporting the complex-forming nature of the process.
Article
Chemistry, Physical
T. Morresi, L. Paulatto, R. Vuilleumier, M. Casula
Summary: An efficient scheme for determining vibrational properties from PIMD simulations is proposed in this study, which captures the anharmonicity of the potential and characterizes phonon spectra and anharmonicity strength with two different estimators. It is shown that using generalized eigenvalue equations can significantly speed up PIMD phonon calculations, leading to faster convergence rates and smaller time step biases. Ab initio PIMD simulations are used to compute phonon dispersions of diamond and atomic hydrogen, revealing stronger anharmonicity in the latter case than previously estimated.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Junjun Tan, Zijian Ni, Shuji Ye
Summary: The diagonal anharmonicity of the amide I mode of protein backbones is critical for protein's vibrational dynamics and energy transfer. In this study, the anharmonicity of the amide I band of proteins at the lipid membrane/H2O interface was investigated. It was found that in hydrophobic environments, the anharmonicity of the amide I mode in ideal alpha-helical and beta-sheet structures is 3-4 cm(-1). As the exposure to H2O increases, the anharmonicity also increases. The amide I mode becomes localized in one to two peptide bonds.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Review
Biochemistry & Molecular Biology
Anna Helena Mazurek, Lukasz Szeleszczuk, Tomasz Gubica
Summary: Cyclodextrins are known for their ability to form inclusion complexes, and molecular dynamics simulations have been increasingly used in studying these complexes since the early 2010s. This review provides an overview of successful applications of MD simulations in CD studies, discussing important factors such as force fields and simulation length.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Physics, Fluids & Plasmas
Miranda D. Louwerse, David A. Sivak
Summary: This paper investigates the correspondence between driving protocols and spontaneous transition mechanisms in a system undergoing metastable configurations. The study shows that even though control parameters cannot fully reproduce the detailed features of spontaneous mechanisms, the general order of spin flips during the transition remains preserved. The external control parameters provide energy to the system components to compensate for changes in internal energy during a minimum-work protocol, highlighting the importance of tuning control parameters to counteract underlying energetic features.
Article
Chemistry, Physical
Nazanin Dehdasht-Heidari, Behzad Shareghi, Sadegh Farhadian, Lida Momeni
Summary: This study investigates the interaction between safranal and pepsin under physiological conditions, revealing that safranal can alter the structure and function of pepsin, with non-covalent reactions playing a critical role in this interaction.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Multidisciplinary Sciences
N. Gao, Z. W. Yao, G. H. Lu, H. Q. Deng, F. Gao
Summary: The study found a new diffusion mechanism for <100> interstitial dislocation loops in BCC iron using self-adaptive accelerated molecular dynamics, which represents a significant step towards understanding the mechanical behavior and microstructure evolution of the material.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Fabian Dietrich, Markus Becherer, Daniel Bellaire, Paulina Martinez-Rodriguez, Markus Gerhards
Summary: Cationic cobalt and cobalt-nickel alloy clusters with ethanol attached are investigated using IR photodissociation spectroscopy and theoretical calculations. Frequency shifts and structural changes are observed according to cluster size and composition, and clusters with an uneven number of nickel atoms show evidence for C-O cleavage of the ethanol molecule.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Kersti Hermansson, Pavlin D. Mitev, W. J. Briels
Summary: Research shows that a dissolved CO2 molecule affects the structure and OH vibrational spectra of water molecules, leading to differences between the solution and bulk water. These effects are primarily caused by solvent-solute hard-core interactions.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Mohammad Reza Abolhassan, Adeleh Divsalar, Farideh Badalkhani-Khamseh, Nejat Kheiripour, Mahboubeh Eslami-Moghadam, Hamed Mirzaei
Summary: The present study investigated the interaction of new Schiff base-platinum complexes with human serum albumin and their toxicity effects on cancer cell lines. Fluorescence and circular dichroism spectroscopy revealed the quenching mechanisms and structural changes of the albumin caused by the complexes. Molecular docking and molecular dynamics simulations identified the main interactions between the complexes and albumin. The IC50 values of the complexes on the cancer cell lines demonstrated their anti-cancer activities.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Silvan Kaser, Markus Meuwly
Summary: The vibrational dynamics of formic acid monomers and dimers were investigated using machine-learned potential energy surfaces, with transfer-learned methods showing better agreement with experimental results.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
O. Lacinbala, F. Calvo, C. Dubosq, C. Falvo, P. Parneix, M. Rapacioli, A. Simon, T. Pino
Summary: This theoretical study investigates the recurrent fluorescence (RF) of isolated carbon clusters with 24 to 60 atoms, focusing on its dependence on internal energy, cluster size, and structural features. By employing a Monte Carlo approach and calculating the vibrational density of states in the harmonic approximation, the vibrational relaxation kinetics and associated infrared emission spectra are determined. The results indicate that RF is highly competitive with vibrational emission and significantly influences the infrared emission spectra of clusters with different sizes and structures. The rate constant of RF follows an energy gap law depending on the electronic excitation state. This research has implications for the photophysics of the interstellar medium and contributes to understanding the carriers of extended red emission bands and the continuum emission below aromatic infrared bands.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Astronomy & Astrophysics
O. Lacinbala, F. Calvo, E. Dartois, C. Falvo, P. Parneix, A. Simon, T. Pino
Summary: The study investigates the recurrent fluorescence of carbon clusters induced by stellar photon absorption and its ability to explain the near-IR emission observed in reflection nebulae and planetary nebulae. The modelling results suggest that C-60 cages and flakes, as well as C-42 cages, can account for the observed continuum emission. The carriers contain about 0.1-1.5% of the interstellar carbon abundance.
ASTRONOMY & ASTROPHYSICS
(2023)
Article
Astronomy & Astrophysics
Clement Dubosq, Paula Pla, Emmanuel Dartois, Aude Simon
Summary: This study investigates the influence of hydrogenation rate on the mid-infrared spectra of carbon clusters and provides constraints on the abundance of carbon in the interstellar medium. The study also suggests that these carbon clusters may contribute to the extinction curve and the UV bump.
ASTRONOMY & ASTROPHYSICS
(2023)
Article
Chemistry, Physical
H. Leboucher, A. Simon, M. Rapacioli
Summary: In this study, we investigate the energetic and structural properties of clusters composed of polycyclic aromatic hydrocarbon and water monomers using density-functional-based tight-binding potential. The binding energies and dissociation channels are discussed, revealing stronger cohesion energies for water clusters interacting with a pyrene dimer compared to pure water clusters. Furthermore, the interaction with a pyrene dimer affects the magic numbers of water clusters, and the charge distribution in cations is mainly carried by the pyrene molecules.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Multidisciplinary
Eric Michoulier, Didier Lemoine, Fernand Spiegelman, Sven Nave, Mathias Rapacioli
Summary: This study presents the improvement of two previously developed schemes to couple electronic friction dynamics with the density functional-based tight-binding (DFTB) approach for a more accurate description of atom or molecule collision with a metal surface. The new DFTB parameterization provides potential energy curves in good agreement with first-principle density functional theory (DFT) energy calculations for selected pathways of hydrogen atom adsorption or penetration onto the (100) silver surface. Preliminary DFTB/Langevin dynamics simulations for hydrogen atom scattering from the (100) silver surface are performed, and the timescales of energy loss are characterized.
EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS
(2023)
Article
Chemistry, Physical
Nicolas Cinq, Aude Simon, Fernand Louisnard, Jerome Cuny
Summary: This work improves the description of liquid water in the self-consistent-charge density-functional based tight-binding scheme by using Weighted Mulliken charges and optimizing the O-H repulsive potential through the iterative Boltzmann inversion process. The newly developed models are validated by considering various properties. The combination of WMull charges and the optimized O-H repulsive potential offers a good compromise to study the dynamic properties and chemistry of liquid water at a quantum chemical level.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Biochemistry & Molecular Biology
Gregoire Salomon, Nathalie Tarrat, J. Christian Schoen, Mathias Rapacioli
Summary: The transformation pathways between low-energy naphthalene isomers were studied by investigating the energy landscape topology. The minima basins of the isomers on the potential energy surface were identified using the threshold algorithm, and the probability flows between them were evaluated. A total of 23 minima were selected based on their energy and probability of occurrence, and the transition probabilities between them were computed for several lid energies. The work provides information about the energy and entropic barriers separating the different basins, as well as the transition regions of the energy landscape.
Article
Chemistry, Physical
Nadia Ben Amor, Salimata Konate, Aude Simon
Summary: This study investigates the photo-reactivity of polycyclic aromatic hydrocarbons (PAHs) with water molecules and in water ice under low energy photon irradiation. It reveals the role of charge transfer states PAH(+)-H2O- and explores the electronic excited states of planar and bowl-shaped PAHs, such as pyrene and corannulene, interacting with water clusters. The results suggest that pyrene exhibits efficient reactivity with water in water ice due to low energy excitations from p orbitals to diffuse orbitals located on water molecules, while corannulene lacks reactivity with water in a noble gas matrix.
THEORETICAL CHEMISTRY ACCOUNTS
(2023)
Article
Chemistry, Physical
Daniel B. Rap, Aude Simon, Kim Steenbakkers, Johanna G. M. Schrauwen, Britta Redlich, Sandra Brunken
Summary: The cationic fragmentation products of pyridine and benzonitrile in dissociative ionization were studied through infrared action spectroscopy. The experimental vibrational fingerprints of the dominant cationic fragments were compared with quantum chemical calculations, revealing diverse molecular fragment structures. Potential energy surfaces were calculated using the determined structures of the cationic fragments, shedding light on the nature of the neutral fragment partner. The different fragmentation pathways observed in pyridine and benzonitrile have implications in astrochemistry.
FARADAY DISCUSSIONS
(2023)
Article
Optics
Ozan Lacinbala, Florent Calvo, Cyril Falvo, Pascal Parneix, Mathias Rapacioli, Aude Simon, Thomas Pino
Summary: The experimental results of the emission spectrum of hot C60 reveal a broad and continuous spectrum, which contradicts the discrete and narrow absorption spectrum of buckminsterfullerene with high symmetry. By computationally modeling the emission spectrum of isolated carbon clusters, we propose a broad distribution of isomers that are likely present under experimental conditions. The model successfully predicts a blackbody-like emission spectrum, except for a quantitative shift in the maximum peak.
Review
Chemistry, Physical
Mathias Rapacioli, Maysa Yusef Buey, Fernand Spiegelman
Summary: This review presents the capabilities of the density functional based Tight Binding (DFTB) scheme in addressing the electronic relaxation and dynamical evolution of molecules and molecular clusters following energy deposition via either collision or photoabsorption. It discusses the basics and extensions of DFTB for these systems, including electronic states and dynamical evolution. Applications to PAH molecules and clusters are reported, with a focus on collisional and photo-induced processes and various relaxation mechanisms.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Shreyak Banhatti, Daniel B. Rap, Aude Simon, Heloise Leboucher, Gabi Wenzel, Christine Joblin, Britta Redlich, Stephan Schlemmer, Sandra Bruenken
Summary: Polycyclic aromatic hydrocarbons (PAHs) are important components in astrophysical environments and are responsible for the aromatic infrared bands observed in galactic and extra-galactic spectra. PAHs can grow even at low temperatures and can be fragmented by UV photons, providing an alternative route for the formation of complex hydrocarbons in UV-rich interstellar regions. In this study, by analyzing the IR spectra of fragment ions formed from the dissociation of anthracene and phenanthrene molecules, the dominant structure of the fragment ion was identified to be the acenaphthylene cation. Molecular dynamics simulations further clarified the fragmentation process. These findings highlight the importance of species containing a pentagonal ring in the photochemistry of small PAHs.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Mathematics, Interdisciplinary Applications
Mathias Rapacioli, Nathalie Tarrat
Summary: The interest in the properties of clusters deposited on surfaces has been increasing in recent years. The Density Functional based Tight Binding (DFTB) method is a promising tool for studying extended quantum systems with low computational cost. This study reports the implementation of periodic boundary conditions and intermolecular interaction corrections for DFTB calculations. The results are compared with dispersion-corrected DFT calculations, and the optimized lattice properties for graphene and graphite bulk are in agreement with reference data. The deposition of benzene monomers and dimers on graphene are investigated, and the observed trends and interaction energies are similar at the DFT and DFTB levels.
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)