Article
Chemistry, Multidisciplinary
Veronica Idebohn, Roberto Linguerri, Lucas M. Cornetta, Emelie Olsson, Mans Wallner, Richard J. Squibb, Rafael C. Couto, Leif Karlsson, Gunnar Nyman, Majdi Hochlaf, John H. D. Eland, Hans Agren, Raimund Feifel
Summary: In this study, the authors propose a simple physical model to explain symmetry breaking in the core-valence double ionization of allene using synchrotron radiation-based multi-particle coincidence techniques and high-level ab initio calculations. By combining electron-electron coincidence techniques and soft X-radiation, they measured a double ionization spectrum of the allene molecule, revealing the effect of symmetry breaking in an extraordinary way. To understand this spectrum, they developed a new theoretical approach combining self-consistent field methods, perturbation methods, and multi-configurational techniques.
COMMUNICATIONS CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Yue-Ju Yang, Shi-Xiong Li, De-Liang Chen, Zheng-Wen Long
Summary: This theoretical research investigates the structural evolution, electronic properties, and photoelectron spectra of selenium-doped boron clusters SeBn0/- (n = 3-16) using particle swarm optimization (CALYPSO) software and density functional theory calculations. The results show that the lowest energy structures of SeBn0/- (n = 3-16) clusters tend to be quasi-planar or planar. The addition of a Se atom modifies and improves some of the pure boron cluster structures. The research enriches the geometrical structures of small doped boron clusters and provides insights for boron-based nanomaterials.
Article
Chemistry, Physical
Jake M. Seymour, Ekaterina Gousseva, Alexander Large, Coby J. Clarke, Peter Licence, Richard M. Fogarty, David A. Duncan, Pilar Ferrer, Federica Venturini, Roger A. Bennett, Robert G. Palgrave, Kevin R. J. Lovelock
Summary: The valence electronic structure of ionic liquids is determined by their ionisation energies and the most readily ionised valence state, with cations having a more significant influence on the electronic structure. The electrostatic effects are consistently predictable.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Condensed Matter
Zhiyang Xiang, Zhongjie Luo, Jie Bi, Siyu Jin, Ziqiang Zhang, Cheng Lu
Summary: In this study, systematic structure predictions of medium-sized vanadium-doped boron clusters were carried out using crystal structure analysis and particle swarm optimization method combined with density functional theory calculations. Various low-energy isomers with attractive geometries were discovered, and the relative stability and main factors for stabilization of the VB12 (-) cluster were revealed.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Applied
Jiaying Lv, Ruimao Hua
Summary: A one-pot cascade strategy for the synthesis of 9-amino-10-alkynylphenanthrenes was reported using copper(I)-catalyzed reactions. The obtained products could be used as building blocks in the synthesis of a new type of BN-embedded polycyclic aromatic compounds (PACs). This synthetic method provides a practical approach for the synthesis of highly functionalized phenanthrenes and p-extension BN-embedded PACs.
ADVANCED SYNTHESIS & CATALYSIS
(2023)
Article
Materials Science, Multidisciplinary
Yu-Long Hai, Hui-Li Tian, Meng-Jing Jiang, Wen-Jie Li, Guo-Hua Zhong, Chun-Lei Yang, Xiao-Jia Chen, Hai-Qing Lin
Summary: By doping other elements into boron-nitrogen materials, the critical temperature (Tc) can be significantly improved, indicating their potential as high-temperature superconductors. Among them, the boron-nitrogen clathrate compound doped with aluminum achieves the highest Tc value of 72 K, while those doped with H, In, Tl, Si, and Ge also exhibit high Tc values.
MATERIALS TODAY PHYSICS
(2022)
Article
Chemistry, Physical
Kexin Li, Mouhui Yan, Yukun Jin, Yichen Jin, Yefei Guo, Elena Voloshina, Yuriy Dedkov
Summary: The electronic structure of the alloyed transition-metal phosphorus trichalcogenide van der Waals Fe1-xNixPS3 compounds is studied. The Fe-and Ni-ions-derived electronic states are highly localized, leading to the description of the spectroscopic data as belonging simultaneously to Mott-Hubbard and charge-transfer insulators. These findings highlight the unique layered compounds Fe1-xNixPS3 with dual character, emphasizing their importance for understanding the functionality of this class of materials.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Francesco Montorsi, Francesco Segatta, Artur Nenov, Shaul Mukamel, Marco Garavelli
Summary: In this study, the multiconfigurational restricted active space self-consistent field RASSCF/RASPT2 method is coupled with the displaced harmonic oscillator (DHO) model to simulate soft X-ray spectroscopy. The method is applied to various second-row elements and small organic molecules, showing sub-eV accuracy in simulating X-ray absorption near-edge structure (XANES) and X-ray photoelectron spectroscopy (XPS). The method is sensitive to spectral shifts in fluorinated ethylene systems, distinguishes stable conformers of the glycine molecule, and accurately captures the vibrationally resolved carbon K-edge spectrum of formaldehyde. Comparisons with other theoretical methods highlight the advantages of using a multireference/multiconfigurational approach.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Maxim K. Rabchinskii, Svyatoslav D. Saveliev, Dina Yu. Stolyarova, Maria Brzhezinskaya, Demid A. Kirilenko, Marina Baidakova, Sergei A. Ryzhkov, Vladimir V. Shnitov, Victor V. Sysoev, Pavel N. Brunkov
Summary: This study demonstrates the modulation of N species by tailoring the functionalization and atomic structure of graphene derivatives prior to chemical N-doping. Thermal annealing at moderate temperatures was shown to readjust the composition of N-species in graphene derivatives regardless of their chemistry, nanostructure, and the initial distribution of the N-species. The oxidation of the graphene layer governs the manifestation of pi* resonances and configuration of sigma* resonance.
Article
Chemistry, Physical
Yaoqi Pang, Xiaohong Zhou, Evgeny Vovk, Cairu Guan, Shenggang Li, Alexander P. van Bavel, Yong Yang
Summary: This study combines DFT calculations with experimental results to reveal the surface structure of La2O3 and its catalytic mechanism in OCM reaction under realistic conditions. Experimental data and simulations show that the (001) and (011) surfaces best match the experimental data, suggesting they are likely exposed on La2O3 surfaces.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Weiyin Chen, John Tianci Li, Chang Ge, Zhe Yuan, Wala A. Algozeeb, Paul A. Advincula, Guanhui Gao, Jinhang Chen, Kexin Ling, Chi Hun Choi, Emily A. McHugh, Kevin M. Wyss, Duy Xuan Luong, Zhe Wang, Yimo Han, James M. Tour
Summary: A new method for synthesizing turbostratic structures in 2D materials through flash Joule heating and ultrafast cooling process is reported. This method allows for large-scale synthesis of turbostratic materials with improved dispersion and corrosion resistance.
ADVANCED MATERIALS
(2022)
Article
Physics, Multidisciplinary
Qing-Fei Han, Man Xie, Han-Zhong Zhang
Summary: Nuclear modification factors of single hadrons and dihadrons in high-energy heavy-ion collisions were studied. The jet transport coefficient was quantitatively extracted by fitting the data, and the uncertainties were analyzed.
EUROPEAN PHYSICAL JOURNAL PLUS
(2022)
Article
Polymer Science
Irina Stepina, Aleksey Zhukov, Sofia Bazhenova
Summary: The aim of this research was to study the use of boron-nitrogen compounds to modify cellulose and cellulose-containing materials in order to enhance the performance, bio-resistance, and fire protection properties of construction materials, as well as to optimize the consumption of boron-nitrogen compounds. The results showed that the boron-nitrogen compounds used in this study chemically interact with the hydroxyl groups at the C-6 atom of cellulose. This inter-crystalline process does not destroy the crystal structure of the substrate, as the modifier molecules bind to the more accessible hydroxyl groups in the amorphous regions of cellulose. Surface modification with boron-nitrogen compounds increases the durability of wooden structures without accelerating aging or loss of strength in cellulose-containing materials.
Article
Chemistry, Physical
Irina Stepina, Yulia Zheglova
Summary: This research explores the effect of physicochemical factors on the thermal degradation of wood biopolymers and evaluates the flame retardant effect of boron-nitrogen surface modifiers on wood. The study finds that the flame retardant effect of boron-nitrogen surface modifiers is not pronounced in a nitrogen atmosphere.
Article
Polymer Science
Johannes Chorbacher, Matthias Maier, Jonas Klopf, Maximilian Fest, Holger Helten
Summary: This article presents an unprecedented polymer (poly(thiophene iminoborane)) which is a boron-nitrogen analogue of the well-established conjugated organic polymer poly(thiophene vinylene). The polymer is synthesized through a selective Si/B exchange polycondensation reaction using a 2,5-diborylthiophene and a 2,5-diaminothiophene derivative. A facile synthetic strategy is devised for the latter, making it easily accessible. The novel polymer and a series of monodisperse thiophene iminoborane oligomers show systematic bathochromic shifts in their absorption spectra with increasing chain length, indicating extended π-conjugation over the B-N units along the backbone, which is further supported by TD-DFT calculations.
MACROMOLECULAR RAPID COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Shuaifeng Hu, Pei Zhao, Kyohei Nakano, Robert D. J. Oliver, Jorge Pascual, Joel A. A. Smith, Takumi Yamada, Minh Anh Truong, Richard Murdey, Nobutaka Shioya, Takeshi Hasegawa, Masahiro Ehara, Michael B. B. Johnston, Keisuke Tajima, Yoshihiko Kanemitsu, Henry J. J. Snaith, Atsushi Wakamiya
Summary: In this study, it is found that the surface treatment of mixed tin-lead halide perovskite films with piperazine promotes charge extraction, and combined treatment with CPTA reduces hysteresis and improves efficiency and stability of solar cells.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Ken-ichi Yamanaka, Kosuke Sato, Shunsuke Sato, Shunsuke Nozawa, Sunghee Lee, Ryo Fukaya, Hironobu Fukuzawa, Daehyun You, Shu Saito, Tsukasa Takanashi, Tetsuo Katayama, Tadashi Togashi, Takamasa Nonaka, Kazuhiko Dohmae, Shin-ichi Adachi, Kiyoshi Ueda, Makina Yabashi, Takeshi Morikawa, Ryoji Asahi
Summary: The visible-light excitation process in a known CO2-reduction photocatalyst was investigated using TR-XANES spectroscopy. Ultrafast intersystem crossing and the excited state lifetime of the metal-to-ligand-charge-transfer state were observed.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Chemistry, Physical
Yutaka Maeda, Rina Morooka, Pei Zhao, Daiki Uchida, Yui Konno, Michio Yamada, Masahiro Ehara
Summary: The stepwise chemical functionalization of single-walled carbon nanotubes (SWNTs) was employed to selectively control site-specific functionalization and photoluminescence (PL). The addition site and the magnitude of the local band gap were found to be controlled by the steric hindrance of the added group and the R value in an (n,m) chiral nanotube.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Correction
Optics
Christian Buth
Article
Chemistry, Multidisciplinary
Yui Konno, Rina Morooka, Tatsunari Morishita, Pei Zhao, Naoto Miyasaka, Kazuki Ono, Akira Noda, Daiki Uchida, Ren Iwasaki, Michio Yamada, Masahiro Ehara, Yutaka Maeda
Summary: Functionalization of single-walled carbon nanotubes (SWNTs) using a series of bromoalkanes and dibromoalkanes with different tether lengths was investigated. Longer tether lengths (six or more) resulted in SWNT adducts with two new photoluminescence (PL) peaks, while shorter tether lengths (3-5) produced single peaks. The formation mechanism of functionalized adducts was found to be influenced by the tether length, with shorter tethers tending to produce kinetic products.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Pei Zhao, Masahiro Ehara
Summary: This study systematically explored the activation of NO at metal/oxide interfaces using various metal oxide supports and platinum-group metal clusters. The Pt-4 and Rh-4 clusters showed stronger adsorption energies than the Pd-4 cluster, with the α-Al2O3(100) surface showing the lowest adsorption energy. The activation of NO was found to be an exothermic process, except for the Sr3Fe2O7 case, highlighting the importance of the interplay between the metal cluster and oxygen vacancy.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Leonardo Hayato Foianesi-Takeshige, Xiao-Li Pei, Pei Zhao, Hitoshi Ube, Zhen Lei, Masahiro Ehara, Mitsuhiko Shionoya
Summary: This study reports a carbon-centered gold cluster with reversible multi-stimuli responsiveness and reveals the relationship between its photophysical properties and ligand conformation through structural analysis and theoretical calculations. Additionally, the study finds that the gold cluster can emit green light even after losing crystallinity, which is a highly promising model compound for understanding the principles governing stimuli-responsiveness in metal clusters.
ADVANCED OPTICAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Yutaka Maeda, Yasuhiro Suzuki, Yui Konno, Pei Zhao, Nobuhiro Kikuchi, Michio Yamada, Masaya Mitsuishi, Anh T. N. Dao, Hitoshi Kasai, Masahiro Ehara
Summary: The authors achieved a shift in the photoluminescence wavelength of single-walled carbon nanotubes to 1320 nm by functionalizing them with 1,4-diiodooctafluorobutane. This finding contributes to the development and application of near-infrared light-emitting materials.
COMMUNICATIONS CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Zhen Lei, Pei Zhao, Xiao-Li Pei, Hitoshi Ube, Masahiro Ehara, Mitsuhiko Shionoya
Summary: The aim of this study is to metallize and control the photoluminescence properties of a carbon-centered hexagold(I) cluster using N-heterocyclic carbene (NHC) ligands and silver(I) ions. The results show that the photoluminescence of the clusters depends on the rigidity and coverage of the surface structure. Increasing the coverage of silver(I) ions enhances the phosphorescence efficiency.
Correction
Optics
Christian Buth, Robin Santra, Lorenz S. Cederbaum
Review
Chemistry, Multidisciplinary
Yutaka Maeda, Pei Zhao, Masahiro Ehara
Summary: This review summarizes the latest research progress in tailoring the near-infrared photoluminescent properties of single-walled carbon nanotubes through oxidation and alkylation. The emission wavelength of SWCNTs can be controlled in the range of 1100-1320 nm by chemical modification, and recent developments in chiral separation techniques have increased our understanding of the control of emission wavelength by chemical modification of SWCNTs with different chiral indices.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Yutaka Maeda, Rina Morooka, Pei Zhao, Michio Yamada, Masahiro Ehara
Summary: The chiral separation of functionalized SWNTs was achieved through thermal treatment, leading to a shift in emission radiation wavelength. This shift is attributed to the competition between rearrangement and elimination reactions.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Kilian Fehre, Nikolay M. Novikovskiy, Sven Grundmann, Gregor Kastirke, Sebastian Eckart, Florian Trinter, Jonas Rist, Alexander Hartung, Daniel Trabert, Christian Janke, Martin Pitzer, Stefan Zeller, Florian Wiegandt, Miriam Weller, Max Kircher, Giammarco Nalin, Max Hofmann, Lothar Ph H. Schmidt, Andre Knie, Andreas Hans, Ltaief Ben Ltaief, Arno Ehresmann, Robert Berger, Hironobu Fukuzawa, Kiyoshi Ueda, Horst Schmidt-Boecking, Joshua B. Williams, Till Jahnke, Reinhard Doerner, Philipp Demekhin, Markus S. Schoeffler
Summary: X-ray and electron diffraction are powerful tools for determining the structure of molecules, especially in the gas phase. By combining different methods and techniques, we can obtain information about the structure, handedness, and geometry of molecules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Takafumi Shiraogawa, Giulia Dall'Osto, Roberto Cammi, Masahiro Ehara, Stefano Corni
Summary: This study proposes an inverse design method for optimizing the molecule-nanoparticle system and incident electric field to achieve desired photophysical properties. The method utilizes a gradient-based optimization search within the time-dependent quantum chemical description for the molecule and the continuum model for the metal nanoparticle. The design results demonstrate the potential of the method for accelerating the discovery of efficient molecular plasmonics systems.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Junqing Yin, Masahiro Ehara, Shigeyoshi Sakaki
Summary: Single-atom alloys (SAAs) are promising catalysts that can reduce costs without sacrificing activity. The relative stability of SAAs depends on the interaction energy and coverage between different metal atoms. The electronic structures play a significant role in determining the properties of SAAs, with copper and nickel atoms having weaker interaction energies compared to gold and platinum atoms. These findings are important for the design of efficient catalysts.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)