Article
Mechanics
Berke Erbas, Sarven Yardim, Mesut Kirca
Summary: This study investigates the effects of fullerene integration on the mechanical characteristics of [110]-oriented Si nanowires (Si NWs) using molecular dynamics simulations. The results show that fullerene-embedded Si NWs (F-Si NWs) exhibit significantly enhanced tensile strength, ultimate tensile strain, and Young's modulus. The advantages of fullerenes include resistance to lateral contraction and crack propagation, leading to improved mechanical properties without a transition to the amorphous phase. Furthermore, F-Si NWs demonstrate ductile behavior at room temperature, indicating promising opportunities for the next generation semiconductors.
ARCHIVE OF APPLIED MECHANICS
(2023)
Article
Materials Science, Multidisciplinary
Jie Li, Lei Gu, Ruqian Wu
Summary: In this study, endohedral fullerene molecules M@C-28 with different transition-metal cores were investigated for their tunable structure, stable magnetization, and potential long spin-relaxation time at high temperature. These molecules were found to offer a rich pool of single-molecule magnets for diverse applications, with some showing a spin-relaxation time up to several milliseconds after consideration of spin-vibration couplings.
Article
Chemistry, Multidisciplinary
Takehiro Hirao, Yoshiki Iwabe, Naoka Fujii, Takeharu Haino
Summary: Supramolecular chemistry techniques have been utilized to synthesize helically organized fullerene arrays with high polymerization degrees, controlled by molecular interactions between chiral hosts and dumbbell-shaped fullerenes. The chirally twisted conformation of the dumbbell-shaped fullerene is directed by supramolecular polymerization, resulting in the visualization of helical morphology in the supramolecular polymer chain using atomic force microscopy. This successful development of helical main-chain fullerene polymers opens up new research avenues in fullerene chemistry.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Taeyeon Kim, Juno Kim, Xian-Sheng Ke, James T. Brewster, Juwon Oh, Jonathan L. Sessler, Dongho Kim
Summary: The charge-recombination rate and the population of localized triplet states can be modulated by an applied magnetic field in charge donor/acceptor non-covalent complexes. In low magnetic field regime, the rate slows down due to hyperfine coupling, while in high field regime, the rate recovers and increases due to the Delta g mechanism facilitating spin conversion.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Physics, Applied
Esita Pandey, Brindaban Ojha, Subhankar Bedanta
Summary: The strength of the interfacial Dzyaloshinskii-Moriya interaction (iDMI) and the dynamics of domain walls (DWs) were investigated in a Pd/Co/C60/Pd system. The iDMI was found to increase from -0.07 to -0.46 mJ/m2 with increasing C60 thickness, transforming an achiral Bloch wall into a chiral Neel wall. This is significant for the use of carbon-based materials in chiral-DW-based device applications.
PHYSICAL REVIEW APPLIED
(2023)
Article
Chemistry, Physical
Roman Cimbala, Peter Havran, Jozef Kiraly, Michal Rajnak, Juraj Kurimsky, Milos Sarpataky, Bystrik Dolnik, Katarina Paulovicova
Summary: Dielectric nanofluids based on transformer oil and magnetic nanoparticles have controllable physical properties due to magnetic fields, and fullerene-based nanofluids exhibit superior dielectric performance. In this study, iron oxide and fullerene nanoparticles are combined into a transformer oil-based hybrid nanofluid. The dielectric response of the nanofluids is examined using dielectric relaxation spectroscopy, revealing that the dielectric spectrum is dominated by the magnetic nanoparticles. The relaxation times logarithmically increase with an increasing concentration of fullerenes.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Editorial Material
Chemistry, Multidisciplinary
Zifei Lu, Andrew W. Heard, Jonathan R. Nitschke
Summary: In this study, the researchers activated the reaction between C-60 and a tetrazine using a specific compound structure, enabling catalytic turnover.
Article
Computer Science, Information Systems
Rostislav Smerdov, Yulia Spivak, Ivan Bizyaev, Pavel Somov, Victor Gerasimov, Alexander Mustafaev, Vyacheslav Moshnikov
Summary: The study successfully produced prototype cathodes based on fullerene C-60-doped porous silicon, which were realized through a two-stage process involving electrochemical etching of a silicon wafer and functionalization with silver-doped fullerene-based carbon structures. SEM and EDS techniques revealed the formation of an amorphous silver-doped C-60-based layer on the matrix surface. The emission characteristics of the prototypes were analyzed, showing superior performance in threshold field strength and emission current density.
Article
Chemistry, Multidisciplinary
Paul C. Lou, Anand Katailiha, Ravindra G. Bhardwaj, Ward P. Beyermann, Dominik M. Juraschek, Sandeep Kumar
Summary: A time-dependent rotational electric polarization has been proposed to generate a temporally varying magnetic moment in a charge-doped thin film of silicon under flexural strain, with a detection of a magnetic moment as high as 1.2 mu(B)/atom. This phenomenon can be controlled by adjusting external strain gradients, doping concentrations, and dopants, suggesting new possibilities for using nonmagnetic and nonferroelectric semiconductors in various multiferroic and spintronic applications.
Article
Chemistry, Physical
Lucy J. F. Hart, Jeannine Gruene, Wei Liu, Tsz-ki Lau, Joel Luke, Yi-Chun Chin, Xinyu Jiang, Huotian Zhang, Daniel J. C. Sowood, Darcy M. L. Unson, Ji-Seon Kim, Xinhui Lu, Yingping Zou, Feng Gao, Andreas Sperlich, Vladimir Dyakonov, Jun Yuan, Alexander J. J. Gillett
Summary: Non-fullerene acceptors (NFAs) have achieved power conversion efficiencies exceeding 19% in organic solar cells (OSCs). However, the low open-circuit voltage of OSCs due to excessive non-radiative recombination limits their performance. This study focuses on managing triplet excitons formed after non-geminate charge recombination, and shows that triplet-triplet annihilation (TTA) in blends with greater NFA crystallinity can potentially reduce non-radiative voltage losses by up to several tens of millivolts.
ADVANCED ENERGY MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Kenji Ikeda, Nobukiyo Kobayashi, Ken-Ichi Arai
Summary: In this study, the dielectric tensor of nanogranular films with high refractive index silicon nitride matrix was measured, and the effect of matrix and magnetic granules' refractive index on the dielectric tensor was analyzed. The results show that the high refractive index has a significant effect on the Faraday rotation angle.
OPTICAL MATERIALS EXPRESS
(2022)
Article
Chemistry, Multidisciplinary
Sara Panahian Jand, Zahra Nourbakhsh, Luigi Delle Site
Summary: We studied the quantum delocalization of hydrogen atoms in water and its effects on the aggregation process of two fullerene molecules. Our results showed that the quantum nature of hydrogen atoms plays a significant role in the aggregation free energy curve.
FRONTIERS IN CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Li-Juan Zhang, Bin Yang, Da-Zhi Li, Ling Pei, Umar Farooq, Xi-Ling Xu, Wei-Jun Zheng, Hong-Guang Xu
Summary: A systematic study of V2-doped silicon clusters was conducted to investigate their structures and electronic properties. Experimental results showed that V2Si12- cluster had the highest detachment energy, while V2Si7- and V2Si14- clusters had lower values. Structural analysis revealed the gradual formation of an antihexagonal prism structure. Molecular orbital and atoms in molecule analysis indicated the significance of the delocalized interaction between V-V bond and V-2 moiety with Si n ligand for stabilizing the cluster structures.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Li-Juan Zhang, Bin Yang, Da-Zhi Li, Ling Pei, Umar Farooq, Xi-Ling Xu, Wei-Jun Zheng, Hong-Guang Xu
Summary: A systematic study of the structures and electronic properties of V-2-doped silicon clusters, V2Sin-/0 (n = 7-14), was conducted. It was found that the V2Si12 cluster has the highest detachment energy, while V2Si7 and V2Si14 clusters have lower detachment energies. The stability of structures in V2Sin- clusters with different sizes was analyzed, and a correlation between the bond order of V-V bond and the electron density was observed.
INORGANIC CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Kosuke Minami, Jingwen Song, Lok Kumar Shrestha, Katsuhiko Ariga
Summary: Fullerenes and their derivatives are widely used in biological and biomedical applications, including bioimaging, biosensing, drug and gene delivery. Their unique properties in electrical, electrochemical, photonic, mechanical, and hydrophobic aspects provide opportunities for these applications.
APPLIED MATERIALS TODAY
(2021)
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)