Article
Materials Science, Multidisciplinary
Te-Huan Liu, Jiawei Zhou, Qian Xu, Xin Qian, Bai Song, Ronggui Yang
Summary: The study shows that long-range electron-phonon interaction can significantly suppress thermal conductivity in certain polar semiconductors by scattering acoustic phonons. The breaking of centrosymmetry has different effects on phonon transport in different crystal structures.
MATERIALS TODAY PHYSICS
(2022)
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Chemistry, Physical
Dereje Bekele Tekliye, Ankit Kumar, Xie Weihang, Thelakkattu Devassy Mercy, Pieremanuele Canepa, Gopalakrishnan Sai Gautam
Summary: This study used first-principles calculations to screen sodium superionic conductor (NaSICON) frameworks as potential calcium cathode materials. CaxV2(PO4)3, CaxMn2(SO4)3, and CaxFe2(SO4)3 Ca-NaSICONs were found to be promising, while all silicate Ca-NaSICONs were deemed unsuitable. The research contributes to the development of practical calcium-ion batteries involving polyanionic intercalation frameworks.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Oskar Cheong, Thomas Bornhake, Xinwei Zhu, Michael H. Eikerling
Summary: A computational study was conducted to investigate the impact of solvation on the reduction reaction of CO2 to formic acid and carbon monoxide on Pb(100) and Ag(100) surfaces. The results provide insights into how solvation affects the adsorption energies of reaction intermediates. By applying an explicit solvation scheme using a combined DFT/microkinetic modeling approach, the study reveals the selectivity for CO formation on Ag and HCOOH formation on Pb, resolving the discrepancy between theoretical calculations and experimental observations. The detailed analysis of adsorption energies highlights the significance of the total number of hydrogen bonds formed by HCOO in determining the adsorption strength of intermediates and the electrocatalytic activity. The findings underscore the importance of explicit solvation for understanding adsorption and electrochemical reaction phenomena on metal surfaces.
Article
Chemistry, Physical
Oskar Cheong, Michael H. Eikerling, Piotr M. Kowalski
Summary: Classical molecular dynamics simulations were performed to compare water structures with ab initio molecular dynamics simulations. Good agreement was found between the two approaches at the same length and time scales. However, longer trajectories simulated with classical molecular dynamics led to the formation of different, more stable water structures, which were validated with ab initio calculations. This suggests the usefulness and advantage of classical molecular dynamics simulations for sampling more realistic time and length scales in simulations of metal-aqueous solution interfaces.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
E. M. Smelova, K. M. Tsysar, D. Galkin, V. I. Zverev, R. R. Gimaev
Summary: This study focuses on the magnetic properties of gold and manganese oxide nanowires. It was found that nanowires with different step edge geometries exhibit ferromagnetic and antiferromagnetic configurations. The study also reveals the influence of oxidation and surface geometry on the magnetic properties of the nanowires.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2023)
Article
Physics, Multidisciplinary
L. Bennour, Y. Djaballah, H. Righi, D. Bahloul
Summary: Ab initio calculations were conducted to investigate the structural stability, mechanical, and thermodynamic properties of intermetallic compounds in Au-M binary systems. The results indicate that some compounds are stable in the suggested structures, while others are energetically stable close to 0K but dynamically unstable.
Article
Chemistry, Analytical
Yuan Fang, Ren Hu, Song-Yuan Ding, Zhong-Qun Tian
Summary: In-situ electrochemical infrared (EC-IR) and Raman (EC-Raman) spectroscopies are powerful tools for characterizing electrochemical interfacial structures. However, the interpretation of the observed EC-IR and Raman spectra can be challenging due to the complex nature of electrochemical interfaces. By combining vibrational spectra simulations with electrochemical interface models, a computational method has been developed to quantitatively simulate these spectra and can be expanded to study more complicated materials and interface structures.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
O. Ouadah, G. Merad, H. Si Abdelkader
Summary: The study found that alloying with B and C atoms can destabilize the TiAl/Ti3Al interface, while N and O atoms are beneficial for stability. Among them, adding O impurity has the best effect on stability. Additionally, B, N, and O segregation will strengthen the gamma/alpha(2) interface, while C can greatly improve ductility.
Article
Chemistry, Applied
Thibault Pariat, Pauline M. Verite, Denis Jacquemin, Julien Massue, Gilles Ulrich
Summary: A dual-emissive fluorophore, HBBODipic, with an Excited-State Intramolecular Proton Transfer (ESIPT) process has been described. It has been used for generating panchromatic white-emission and ratiometric detection of substrates.
Article
Physics, Applied
Shukai Yao, Babak Anasori, Alejandro Strachan
Summary: 2D rare-earth metal carbides (MXenes) with novel electronic and magnetic properties and potential as scalable 2D magnets were investigated. The effect of the U parameter on the stability and magnetism of different termination sites was studied. It was found that Mo2NdC2O2 and Mo2NdC2(OH)(2) exhibited magnetic properties regardless of termination and Hubbard U value.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Xue Dong, Yu-qian Liu, Xin-bo Liu, Sudip Pan, Zhong-hua Cui, Gabriel Merino
Summary: A new class of beryllium-boron clusters called beryllo-borospherenes are theoretically described in this paper. The addition of beryllium to the B-12 motif leads to significant structural modifications. Beryllium atoms form strong bonds with boron clusters through strong electrostatic and covalent interactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Lukas F. Engel, Lola Gonzalez-Garcia, Tobias Kraus
Summary: In this study, we used direct nanoimprint lithography to self-assemble nanoscale colloids and create flexible transparent electrodes with metal line widths below 3 μm. We found that the line width had a significant impact on the optical transmittance, and plasma sintering only partially removed the insulating ligands, resulting in conductive shells and non-conductive cores. Furthermore, we demonstrated that the self-assembly of high-aspect nanowires could compensate for defects and irregularities during imprinting, leading to improved electrode performance.
NANOSCALE ADVANCES
(2022)
Article
Chemistry, Physical
Sanjeev Krishna Kolli, Anton Van der Ven
Summary: This study systematically investigates the diffusion of guest cations within spinel intercalation compounds using kinetic Monte Carlo simulations. The results show a strong concentration dependence of cation diffusion coefficient, with a critical topological weakness of the spinel crystal structure leading to highly correlated cation diffusion at intermediate-to-high guest cation concentrations. The findings provide guidance for tailoring the concentration dependence of cation diffusion coefficients to reduce sluggish diffusion at high cation concentrations in spinel and other anion hosts.
CHEMISTRY OF MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
Chunmeng Liu, Jiaqi Zhang, Xiaobin Zhang, Manoharan Muruganathan, Hiroshi Mizuta, Yoshifumi Oshima
Summary: The study found that the current-voltage characteristics of graphene nanoribbons with zigzag and armchair edges differ, with the zigzag edge having a larger energy gap. Additionally, the in-situ transmission electron microscopy method allows for effective observation and modification of the structure, advancing research on the structural dependence of electrical conduction in two-dimensional materials.
Article
Physics, Applied
Gada He, Yoshifumi Oshima, Masahiko Tomitori
Summary: A compact electrochemical cell with a SiN film electron window was developed for a side-entry holder of high-resolution SEM. The electrodeposition and stripping of Pb on a gold electrode inside the cell filled with lead nitrite solution were examined, revealing particulate growth at underpotential deposition and dendrite growth at higher potentials. In-situ microscopic observation proved invaluable for understanding electrodeposition phenomena in electrochemistry.
JAPANESE JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Jiaqi Zhang, Keisuke Ishizuka, Masahiko Tomitori, Toyoko Arai, Kenta Hongo, Ryo Maezono, Erio Tosatti, Yoshifumi Oshima
Summary: This study clarifies the bond nature in platinum monatomic chains using in situ transmission electron microscope method, revealing a 24% strain in the bond length. The discovery of a novel concept of string tension has significant implications for our understanding of atomic bonds in one dimension.
Article
Chemistry, Multidisciplinary
Kohei Aso, Jens Maebe, Xuan Quy Tran, Tomokazu Yamamoto, Yoshifumi Oshima, Syo Matsumura
Summary: Analyzing subpercent local strain is crucial for a better understanding of nanomaterials, and traditional methods are often limited by interfering factors. By utilizing advanced data-driven analysis, high precision strain measurements at the atomic scale were achieved, showing the influence of nanomaterial shapes on strain distribution.
Article
Physics, Applied
Jiaming Liu, Jiaqi Zhang, Toyoko Arai, Masahiko Tomitori, Yoshifumi Oshima
Summary: By estimating the critical shear stress (CSS) of gold nanocontacts using an in situ transmission electron microscopy holder equipped with a quartz length-extension resonator (LER) as a force sensor, the value of CSS was determined to be 0.94 GPa. Reproducing the dissipation by applying this CSS value to a simple slip model with a hysteretic force-displacement curve suggests the potential for elucidating the plastic deformation mechanism.
APPLIED PHYSICS EXPRESS
(2021)
Article
Chemistry, Multidisciplinary
Lei Zhao, Taegu Lee, Seunghwa Ryu, Yoshifumi Oshima, Qiang Guo, Di Zhang
Summary: Nanocarbon materials like graphene and carbon nanotubes are considered effective in reinforcing metals, and the nature of interfaces plays a significant role in the mechanical behavior of nanocarbon-metal composites. By studying nanolaminated graphene-aluminum composites, it was found that composites with an intermediate level of graphene functionalization exhibited the best strength-ductility synergy.
Article
Chemistry, Multidisciplinary
Yi Ling Chiew, Masanobu Miyata, Mikio Koyano, Yoshifumi Oshima
Summary: In this study, the magnetic properties of FexTiS2 structures at different Fe concentrations were investigated using transmission electron microscopy and superconducting quantum interference device, revealing the significant influence of Fe atom ordering on magnetic behavior.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
(2021)
Article
Chemistry, Physical
Chunmeng Liu, Jiaqi Zhang, Sankar Ganesh Ramaraj, Xiaobin Zhang, Manoharan Muruganathan, Hiroshi Mizuta, Yoshifumi Oshima
Summary: The cleaning processes of suspended monolayer GNRs were observed by in situ transmission electron microscopy, showing that the application of current within a certain range of density can clean GNR on an atomic scale. Clean monolayer and bilayer GNRs demonstrated significantly higher current-carrying capacities, with the bilayer GNR attributed to its closed edges.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Jian Nong, Ying Peng, Chengyan Liu, Jin Bo Shen, Qing Liao, Yi Ling Chiew, Yoshifumi Oshima, Fu Cong Li, Zhong Wei Zhang, Lei Miao
Summary: By adding nano-second-phase B2O3 into SiGe, the thermal conductivity is reduced and the power factors are enhanced, resulting in a high thermoelectric performance in the medium temperature region. This study provides a new approach to improve the thermoelectric performance of narrow temperature region materials.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Physics, Multidisciplinary
Jiaqi Zhang, Masahiko Tomitori, Toyoko Arai, Yoshifumi Oshima
Summary: In this study, we precisely measured the size dependence of Young's modulus of gold nanocontacts and found that the Young's modulus decreased as the nanocontact width decreased, indicating surface softening.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Physical
Lilin Xie, Yoshifumi Oshima
Summary: In this study, the mechanical response of MoS2 nanosheets was investigated by studying their subnanometer-scale ripple structures. A nonlinear mechanical response was observed, indicating the sensitivity of nanoscale mechanics to the nature of atomic bonds.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Huangkai Zhou, Jun Izumi, Sho Asano, Kotaro Ito, Kenta Watanabe, Kota Suzuki, Fumiya Nemoto, Norifumi L. Yamada, Kohei Aso, Yoshifumi Oshima, Ryoji Kanno, Masaaki Hirayama
Summary: This study investigates the effect of oxide modification on the fast lithium intercalation on cathode surfaces using in situ neutron reflectometry. The results show that the modified cathode exhibits superior rate capability due to the formation of a dense cathode-electrolyte interphase (CEI). The fast desolvation of lithium on the CEI contributes to the high rate capability of surface-modified cathodes.
ADVANCED ENERGY MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Chunmeng Liu, Kenta Hongo, Ryo Maezono, Jiaqi Zhang, Yoshifumi Oshima
Summary: The edge structure of molybdenum disulfide nanoribbons affects their mechanical response, with the Young's modulus remaining constant above 3 nm width and inversely proportional to the width below 3 nm.
Article
Chemistry, Multidisciplinary
Kohei Aso, Hirokazu Kobayashi, Shotaro Yoshimaru, Xuan Quy Tran, Miho Yamauchi, Syo Matsumura, Yoshifumi Oshima
Summary: The ordered structure of platinum-cobalt (Pt-Co) alloy nanoparticles has been actively studied due to its influence on their magnetic and catalytic properties. Surface segregation of Pt atoms has been shown to promote the formation of an ordered structure near the surface of Pt-Co thin films, but this phenomenon has not been observed in nanoparticle structures.
Article
Chemistry, Physical
Chih-Yao Chen, Tetsuya Tsuda, Yoshifumi Oshima, Susumu Kuwabata
Summary: This study introduces a methodology for observing the relationship between the morphology of lithium metal anodes and the chemistry of the solid electrolyte interphase. The coexistence of LiF and Li3N in the SEI layer is found to prevent dendrite formation during lithium deposition, allowing for the visualization of individual lithium deposits with different microstructures. These findings have potential implications for future energy storage devices.
