Article
Physics, Multidisciplinary
Zi Li, Wei-Jie Li, Cong Wang, Dafang Li, Wei Kang, Xian-Tu He, Ping Zhang
Summary: X-ray absorption spectroscopy is used to study warm dense ammonia, showing that XAS is a good indicator of prevailing thermodynamic conditions and that ammonia could dissociate to form nitrogen clusters under these conditions. The contributions to XAS from these products exhibit different characteristics and significantly affect the total XAS along the Hugoniot curve.
Article
Chemistry, Multidisciplinary
Dario Ferreira Sanchez, Johannes Ihli, Damin Zhang, Thomas Rohrbach, Patric Zimmermann, Jinhee Lee, Camelia N. Borca, Natascha Bohlen, Daniel Grolimund, Jeroen A. van Bokhoven, Marco Ranocchiari
Summary: The introduction of structural defects in metal-organic frameworks (MOFs) through the fractional use of defective linkers can refine the properties of existing MOFs. Understanding the structure of defect-engineered MOFs is crucial for targeted property enhancement. Full-field X-ray absorption near-edge structure computed tomography can help visualize the chemical heterogeneity in defect-engineered MOF crystals, revealing non-uniform incorporation of defective linkers within the MOF.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Analytical
Cafer Tufan Cakir, Tobias Piotrowiak, Uwe Reinholz, Alfred Ludwig, Franziska Emmerling, Christina Streli, Ana Guilherme Buzanich, Martin Radtke
Summary: In this study, the use of nondestructive, depth-resolved, element-specific characterization using grazing exit X-ray absorption near-edge structure spectroscopy (GE-XANES) is proposed to investigate the corrosion process in compositionally complex alloys (CCAs). The setup allows for scanning-free, nondestructive, depth-resolved analysis in a sub-micrometer depth range for layered materials. The findings demonstrate the potential of this approach for studying surface catalysis and corrosion processes in real-world materials.
ANALYTICAL CHEMISTRY
(2023)
Article
Physics, Multidisciplinary
Marios Zacharias, Helene Seiler, Fabio Caruso, Daniela Zahn, Feliciano Giustino, Pantelis C. Kelires, Ralph Ernstorfer
Summary: Inelastic scattering experiments are crucial for mapping fundamental excitations of solids, with a particular focus on the role of multiphonon processes for phonon excitations. A new first-principles methodology has been developed to calculate the all-phonon quantum mechanical structure factor of solids, demonstrating the significance of multiphonon processes in the scattering patterns of black phosphorus. This approach represents a significant step towards interpreting static and time-resolved electron, x-ray, and neutron inelastic scattering data.
PHYSICAL REVIEW LETTERS
(2021)
Article
Biochemistry & Molecular Biology
Uros Luin, Iztok Arcon, Matjaz Valant
Summary: This research investigates the structure of ionic species in FeCl2 aqueous solution at different concentrations and temperatures through in situ X-ray absorption study. The results reveal that the structure of the ionic complex changes with temperature and concentration, causing a decrease in solution conductivity.
Article
Physics, Multidisciplinary
T. P. H. Sidiropoulos, N. Di Palo, D. E. Rivas, S. Severino, M. Reduzzi, B. Nandy, B. Bauerhenne, S. Krylow, T. Vasileiadis, T. Danz, P. Elliott, S. Sharma, K. Dewhurst, C. Ropers, Y. Joly, K. M. E. Garcia, M. Wolf, R. Ernstorfer, J. Biegert
Summary: The detection of energy conversion pathways between photons, charge carriers, and the lattice is crucial for understanding fundamental physics and advancing materials and devices. Attosecond core-level x-ray absorption fine-structure spectroscopy (XANES) provides a clear and simultaneous view of the temporal evolution of the photon-carrier-phonon system, revealing surprising new results. By applying this method to graphite, complex mechanisms involving electrons, holes, and optical phonons were elucidated, showcasing the utility of core-level XANES with attosecond temporal resolution for studying energy flow inside materials.
Article
Chemistry, Multidisciplinary
Zhao Li, Zhiguo Ren, Yuanxin Zhao, Shuaijin Wu, Yingying Yao, Xiaochuan Ren, Daming Zhu, Xiaolong Li, Jianxin Zou
Summary: This study attempted to synthesize a spinel manganese-cobalt oxide using a hydrothermal method, but the inconsistent atomic ratio and presence of two phases in the synthesized sample resulted in failure.
Article
Multidisciplinary Sciences
Peter Kruger
Summary: Recently, we have proposed a simple method to calculate the parameters of a ligand field multiplet model for L-edge spectra calculations using density functional theory. In this study, we extend the method to systems with arbitrary point symmetry at the metal site. The ligand field-induced splitting of the metal d-level is represented as a hermitian matrix with cross-terms between different d orbitals. The anisotropy of covalency is taken into account, leading to rescaling of electron-electron interaction and oscillator strength in an orbital-dependent manner. We apply the method to polarization-dependent V L-edge spectra of vanadium pentoxide and achieve excellent agreement with experimental results.
Article
Chemistry, Physical
O. Kostko, B. Xu, M. Ahmed
Summary: Aerosol X-ray photoemission spectroscopy reveals the local electronic structure of aqueous histidine, providing insights into the protonation state under different pH conditions. The experimental results suggest that XPS on aerosols can be a convenient way to probe the electronic structure of compounds in aqueous solutions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Bobo Zhang, Zhuo Xu, Chuang Ma, Haojin Li, Yucheng Liu, Lili Gao, Jing Zhang, Jiaxue You, Shengzhong (Frank) Liu
Summary: In this study, ion migration in perovskite X-ray detectors was addressed by enhancing chemical bonding strength, leading to improved stability and efficiency in the detectors.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Physics, Condensed Matter
A. A. Guda, M. Chegerev, A. G. Starikov, V. G. Vlasenko, A. A. Zolotukhin, M. P. Bubnov, V. K. Cherkasov, V. V. Shapovalov, Yu Rusalev, A. A. Tereshchenko, A. L. Trigub, A. Chernyshev, A. Soldatov
Summary: Valence tautomer transition primarily occurs in 3d metalorganic complexes with redox-active ligands, making them potential candidates for single-molecular switches. In this study, bis(o-semiquinonato) cobalt complex with TEMPO-functionalized iminopyridine ancillary ligand was investigated using ligand-sensitive FTIR and metal-sensitive Co K-edge XAS techniques. The results showed a temperature hysteresis of magnetization larger than 40 K in the solid state, with XAS being advantageous for liquid phase analysis and FTIR having larger sensitivity to ligand related interactions in solid.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Sebastian M. Thielen, Manuel Hodecker, Julia Piazolo, Dirk R. Rehn, Andreas Dreuw
Summary: The study introduces the core-valence separation (CVS) approximation applied to unitary coupled-cluster (UCC) theory for calculating core-excited states and simulating x-ray absorption spectroscopy (XAS). Results from CVS-UCC are compared to algebraic-diagrammatic construction methods and experimental data, showing its potential as a new approach for XAS calculations.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Andrey A. Kistanov, Ekta Rani, Harishchandra Singh, Timo Fabritius, Marko Huttula, Wei Cao
Summary: This study conducted density functional theory research on the characteristics of different nitride inclusions in steel, revealing the preference for TiN and BN inclusions to form in different steel phases. The comparison between experimental and simulated results confirmed the regularity in the formation of nitride inclusions, facilitating further experimental identification.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Review
Biochemistry & Molecular Biology
Valentina Bonanni, Alessandra Gianoncelli
Summary: Scanning transmission X-ray microscopy (STXM) allows imaging of biological specimens and collection of localized spectroscopic information through X-ray fluorescence (XRF) and/or X-ray Absorption Near Edge Spectroscopy (XANES). Recent publications in synchrotrons have utilized soft X-ray spectro-microscopy in life science and environmental research to explore complex metabolic mechanisms by tracing chemical elements involved in metabolic pathways.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Optics
Yongheng Zuo, Changjiang Liu, Jiaqian Zheng, Yunling Yang, Haibo Guo, He Feng
Summary: This study investigated the luminescence behavior of Mg4Ta2O9 single crystal through experimental and first-principles calculation methods, measuring properties such as photoluminescence, scintillation, and thermal stimulated luminescence. The energy transfer schematic diagrams were proposed to explain the luminescence behaviors based on experimental and density functional theory calculations.
JOURNAL OF LUMINESCENCE
(2022)
Article
Multidisciplinary Sciences
Kiyou Shibata, Kakeru Kikumasa, Shin Kiyohara, Teruyasu Mizoguchi
Summary: This paper provides a database of simulated carbon K edge core loss spectra, which is useful for analyzing experimental spectra and conducting informatics on organic materials.
Article
Chemistry, Physical
Yuichi Okazaki, Yushi Fujita, Hidenobu Murata, Naoki Masuyama, Yusuke Nojima, Hidekazu Ikeno, Shunsuke Yagi, Ikuya Yamada
Summary: This study achieved the fast and efficient design of perovskites with high OER catalytic activity using Bayesian optimization, revealing the relationship between chemical compositions and catalytic activities, as well as discovering the promoting effect of non-active elements on catalytic activities.
CHEMISTRY OF MATERIALS
(2022)
Article
Physics, Applied
Hidenobu Murata
Summary: The high-pressure behavior of a monomer and 2D polymerized C-60 crystals was investigated using DFT-D3 calculations. Covalent bonds were observed between C60 moieties in two-dimensional polymer phases, indicating a different behavior from typical inorganic materials.
JAPANESE JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
Kaede Makiuchi, Fumio Kawamura, Junjun Jia, Yelim Song, Shunichiro Yata, Hitoshi Tampo, Hidenobu Murata, Naoomi Yamada
Summary: Single-phase MgSnN2 thin films with rocksalt structure were successfully synthesized through high-pressure heat treatment and epitaxial growth. These films show potential as optoelectronic materials for light-emitting diodes and tandem solar cells.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Naoto Kawaguchi, Kiyou Shibata, Teruyasu Mizoguchi
Summary: Graphite intercalation compounds (GICs) are formed by inserting various atoms and molecules between the layers of graphite. The formation energies of GICs with different crystal structures and atoms were investigated using a van der Waals density functional method, revealing stable GICs that have not been reported before. Additionally, potential superconductivity and charge density wave were predicted for certain GICs, providing insights into their unique physical properties.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Po-Yen Chen, Kiyou Shibata, Katsumi Hagita, Tomohiro Miyata, Teruyasu Mizoguchi
Summary: A machine learning model was constructed to predict the partial density of states (PDOS) of the ground-state carbon s- and p-orbitals from C K-edge spectra. The model was also tested for extrapolation prediction of PDOS for larger molecules, and excluding tiny molecules improved the extrapolation performance. Additionally, the PDOS prediction for spectra with noise can be enhanced by using smoothing preprocess and training with specific noise data, enabling the application of the prediction model to experimental data.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Toru Takahashi, Shunsuke Tsubo, Ken Inoue, Ryo Suzuki, Hidenobu Murata, Masaru Tachibana
Summary: In this study, composite materials of polyphenylene sulphide (PPS) and carboxyl-functionalized multi-walled carbon nanotubes (CNTs) were prepared using two methods: solution mixing and melt blending. The dispersion of CNTs in PPS was evaluated using Raman spectroscopic mapping, and the effect on the physical properties of the composites was assessed. The results showed that the solution-mixed composites had a more uniform dispersion of CNTs compared to the melt-blended composites. Additionally, the solution-mixed composites exhibited higher thermal and mechanical properties than the melt-blended composites.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2023)
Article
Materials Science, Ceramics
Shinya Yamamoto, Hidenobu Murata, Toru Wakihara, Atsushi Nakahira
Summary: Large-scale production of nano-sized LTA-type zeolite particles was achieved by beads-milling and recrystallization. The particles were finely milled, leading to decreased crystallinity with more milling time. Beads-milled particles showed a zeolitic local structure but caused amorphization and loss of gas adsorption ability, which was recovered by recrystallization. Smaller beads resulted in finer particles and prevented amorphization of the zeolite.
JOURNAL OF THE CERAMIC SOCIETY OF JAPAN
(2023)
Article
Materials Science, Ceramics
Hidenobu Murata, Ryo Kawanabe, Ayano Tada, Yasuaki Tokudome, Atsushi Nakahira
Summary: Stoichiometric hydroxyapatite (HAp) nanoparticles were prepared by the solution-precipitation method at 37 degrees C. The Ca/P molar ratio first rapidly increased to >1.6, and then reached 1.67 relatively slowly during the 72-h maturation period. The crystallite sizes of the stoichiometric HAp nanoparticles were estimated to be 11.0(3) and 25.7(3) nm from 300 and 002 diffractions, respectively. The obtained stoichiometric HAp nanoparticles exhibited higher thermal stability than commercially available HAP-100 and prevented grain growth during sintering. This material is suitable for use in various sintering methods.
JOURNAL OF THE CERAMIC SOCIETY OF JAPAN
(2023)
Article
Materials Science, Ceramics
Hidenobu Murata, Takato Nakamura, Ryo Kawanabe, Yasuaki Tokudome, Atsushi Nakahira
Summary: The reaction between stoichiometric hydroxyapatite (HAp) with different crystallinity and Mg2+ aqueous solution was investigated using X-ray absorption near edge structure (XANES). The study aimed to clarify the effect of crystallinity on the behavior of HAp in aqueous solutions. Stoichiometric HAp samples with different crystallinities were prepared and the Mg-K XANES spectra of the HAp pellets immersed in Mg(NO3)2 solution were classified into two groups: Mg-doped HAp and Mg(OH)2. This result provides insights into the reaction mechanism of HAp in the human body and facilitates selection of suitable biomaterials.
JOURNAL OF THE CERAMIC SOCIETY OF JAPAN
(2023)
Article
Chemistry, Multidisciplinary
Dong-Hwan Yang, Yu-Seong Chu, Odongo Francis Ngome Okello, Seung-Young Seo, Gunho Moon, Kwang Ho Kim, Moon-Ho Jo, Dongwon Shin, Teruyasu Mizoguchi, Sejung Yang, Si-Young Choi
Summary: Point defects are common in two-dimensional materials and can be identified through direct visualization and statistical inspection, which are correlated with physical phenomena. Deep learning-based platforms combined with atomic structural imaging provide an intuitive and precise way to analyze point defects and gain insight into the defect-property correlation in two-dimensional materials.
MATERIALS HORIZONS
(2023)
Article
Materials Science, Ceramics
Takuya Nishio, Hidenobu Murata, Yasuaki Tokudome, Atsushi Nakahira
Summary: Ti-1_2x(FeNb)(x)O(2 )solid solutions with visible-light activity were prepared using a conventional solid-state reaction method. The solid solutions exhibited light absorption in the visible region and their photocatalytic activity improved with increasing x, showing potential for environmental applications.
JOURNAL OF THE CERAMIC SOCIETY OF JAPAN
(2023)
Article
Materials Science, Ceramics
Lieyang Li, Hiroshi Masuda, Hidenobu Murata, Atsushi Nakahira, Hidehiro Yoshida
Summary: Field-assisted sintering technique (FAST) and flash sintering experiments were conducted to achieve highly densified hydroxyapatite (HAp) ceramics with uniform microstructure. The FAST region, starting from 800 degrees C, showed accelerated densification. Controlled current rate sintering resulted in HAp densification with homogeneous microstructure.
JOURNAL OF THE CERAMIC SOCIETY OF JAPAN
(2023)
Article
Materials Science, Ceramics
Fumio Kawamura, Yelim Song, Hidenobu Murata, Hitoshi Tampo, Takehiko Nagai, Takashi Koida, Jaeeun Jeon, Masataka Imura, Naoomi Yamada
Summary: Alkaline earth metal-alloyed SnS films can form a p-n junction with an n-type CdS layer, showing promising photovoltaic properties and potential for Si-based tandem solar cells.
JOURNAL OF THE CERAMIC SOCIETY OF JAPAN
(2023)
Article
Materials Science, Ceramics
Yoji Itagaki, Masanori Takemoto, Hidenobu Murata, Tsuneki Kanzawa, Yasuaki Tokudome, Atsushi Nakahira
Summary: Zirconia nanoparticles with diameters of 10-20 nm, containing tetragonal and monoclinic phases, were synthesized by the supercritical hydrothermal method. Treatment in supercritical water induced a phase transition from tetragonal to monoclinic phase with the desorption of carbonate ions. The developed process eliminates the need for wastewater treatment and product refining, as the byproducts are only water and carbon dioxide.
JOURNAL OF THE CERAMIC SOCIETY OF JAPAN
(2022)
