Article
Chemistry, Physical
Rong Cheng, Wen-Cai Lu, K. M. Ho, C. Z. Wang
Summary: The amorphous diamond structures generated through simulations exhibit high tetrahedral bonding, approaching the compressibility and band gap of crystalline diamond, with some sp(2) bonding defects and local strains contributing to localized electronic states and vibrational modes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Hieu T Nguyen-Truong
Summary: In this study, we approximately solved the Schrödinger equation for two-dimensional Wannier-Mott excitons using the effective mass approximation. We derived an expression for the exciton energy levels and introduced approximate expressions to experimentally determine the exciton binding energy, screening length, and exciton reduced mass. Our results agree well with experimental data and theoretical calculations.
Article
Physics, Multidisciplinary
Ami Shinjo, Masato Baba, Koya Higashiyama, Ryoichi Saito, Takashi Mukaiyama
Summary: This study demonstrates Ramsey interferometry by three-dimensional motion with a trapped Yb-171(+) ion, paving the way for realizing matter-wave interferometry using trapped ions.
PHYSICAL REVIEW LETTERS
(2021)
Article
Optics
V. E. Lembessis, A. Lyras, O. M. Aldossary
Summary: This study investigates the quantized states of a two-level Rb atom trapped by an optical dipole potential in the presence of a helical optical tube light field. The analysis reveals that the stationary states can be characterized by a triplet of quantum numbers, and their corresponding wave functions exhibit a twisted, spiral-like 3D spatial shape.
JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Mustafa Kemal Bahar
Summary: This work investigates an endohedrally encapsulated guest Li atom in a nonideal classical plasma. The Woods-Saxon potential is used for the model of endohedral fullerenes (EF), while the model potential approach is employed for the Li atom. The wave equation is solved using the tridiagonal matrix method, and the properties of the Li@C-n system are examined in detail, considering both structural effects and plasma shielding effects.
EUROPEAN PHYSICAL JOURNAL PLUS
(2022)
Article
Chemistry, Inorganic & Nuclear
Benjamin S. Mitchell, Andrei Chirila, Daniel Y. Zhou, Jonathan A. Kephart, Alexandra Velian
Summary: This study provides insights into how distal changes regulate the affinity for substrates and tune the catalytic activity of Fe/Co/Se clusters. The stereoelectronic requirements of Fe/Co6Se8 clusters for substrate affinity are investigated. The impact of distal changes on substrate affinity, electronic properties, and catalytic activity is explored. The study reveals the dynamic interactions between the substrate, active site, and support, and their role in substrate activation.
INORGANIC CHEMISTRY
(2023)
Article
Multidisciplinary Sciences
Man Li, Qi Wang, Guangwei Wang, Zhihong Yuan, Wenhua Song, Rui Lou, Zhengtai Liu, Yaobo Huang, Zhonghao Liu, Hechang Lei, Zhiping Yin, Shancai Wang
Summary: The observation of a Dirac cone, flat band, and saddle point near the Fermi energy in ferromagnetic Kagome material YMn6Sn6 presents potential opportunities for manipulating topological properties and multi-orbital magnetism.
NATURE COMMUNICATIONS
(2021)
Article
Physics, Multidisciplinary
Gadi Afek, Daniel Carney, David C. Moore
Summary: In this article, we propose a search for low mass dark matter particles through momentum recoils caused by their scattering from trapped, nanometer-scale objects. Our projections show that even with a modest array of femtogram-mass sensors, parameter space beyond the reach of existing experiments can be explored. The case of smaller, attogram-mass sensors is also analyzed, which enables a large enhancement in the scattering cross-section relative to interactions with single nuclei and has the potential to investigate new parameter space down to dark matter masses as low as 10 keV. If recoils from dark matter are detected by such sensors, their inherent directional sensitivity would allow an unambiguous identification of a dark matter signal.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Physical
Apostolos Kalemos
Summary: The formation routes of methane and the changes in its components are of importance in both chemistry and biology, and have been explained in detail using computational techniques.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
P. Drmota, D. Main, D. P. Nadlinger, B. C. Nichol, M. A. Weber, E. M. Ainley, A. Agrawal, R. Srinivas, G. Araneda, C. J. Ballance, D. M. Lucas
Summary: A long-lived memory qubit was successfully integrated into a mixed-species trapped-ion quantum network node. Ion-photon entanglement was initially generated between a network qubit in 88Sr+ and transferred to 43Ca+ with a fidelity of 0.977(7), and then mapped to a robust memory qubit. The network qubit was further entangled with a second photon without affecting the memory qubit. Quantum state tomography showed that the decay of ion-photon entanglement fidelity on the memory qubit was about 70 times slower. Dynamical decoupling extended the storage duration, achieving an ion-photon entanglement fidelity of 0.81(4) after 10 s.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Huatian Shi, Hung Kay Lee, Yi Pan, Kai-Chung Lau, Shek-Man Yiu, William W. Y. Lam, Wai-Lun Man, Tai-Chu Lau
Summary: This study presents the isolation and X-ray structure of a rare Mn(VI) nitrido complex, which exhibits N atom transfer reactions and catalytic abilities with NADH analogues.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Physics, Multidisciplinary
T. J. Keat, D. J. L. Coxon, M. Staniforth, M. W. Dale, V. G. Stavros, M. E. Newton, J. Lloyd-Hughes
Summary: The perturbed free induction decay (PFID) method in ultrafast infrared spectroscopy was used to investigate the interaction rates of different vibrational modes with their environment in atomic-scale defects. The study focused on the N3VH0 defect in diamond and compared the dynamics of stretch and bend modes in different crystal lattice environments. The results showed that the bend mode exhibited slower dynamics, while the stretch mode had faster dynamics driven by its direct perturbation of the crystal lattice.
PHYSICAL REVIEW LETTERS
(2022)
Article
Nanoscience & Nanotechnology
Hyeonjun Baek, Mauro Brotons-Gisbert, Aidan Campbell, Valerio Vitale, Johannes Lischner, Kenji Watanabe, Takashi Taniguchi, Brian D. Gerardot
Summary: Trapped excitons in a molybdenum diselenide/tungsten diselenide heterobilayer device can serve as a sensitive optical probe for carrier filling. By mapping the spatial positions of individual trapped excitons, it is possible to spectrally track the emitters as the moire lattice is filled with excess carriers, providing insights into Coulomb interaction energies and visualizing charge correlated states.
NATURE NANOTECHNOLOGY
(2021)
Article
Materials Science, Multidisciplinary
Yu-Bo Liu, Yongyou Zhang, Wei-Qiang Chen, Fan Yang
Summary: The electron states in quasicrystals have become hot topics of research recently. Previously, attention was focused on intrinsic quasicrystals such as the Penrose lattice, but the recent discovery of twistronics has introduced a new type of quasicrystal called extrinsic quasicrystals, including examples like 30 degrees-twisted bilayer graphene and 45 degrees-twisted bilayer cuprates. In this study, a microscopic framework was developed to study electron-electron interaction driven superconductivities in these extrinsic quasicrystals, revealing various novel topological superconducting phenomena with unique symmetries absent in conventional crystalline materials. The nature of superconductivities in these extrinsic quasicrystals differs fundamentally from those in intrinsic quasicrystals in terms of pairing-symmetry classifications and topological properties.
Article
Chemistry, Multidisciplinary
Xin Zhang, Cui Wang, Kai Chen, Adam H. Clark, Rene Hubner, Jinhua Zhan, Liang Zhang, Alexander Eychmuller, Bin Cai
Summary: A novel catalyst design strategy is reported to optimize the Pd sites in pure metallic aerogels for decentralized electrochemical production of hydrogen peroxide (H2O2). By tuning the geometric environments and electronic structures, isolated, single-atom-like Pd motifs are achieved in the Pd2Hg5 aerogel. Heterometal doping leads to a series of M-Pd2Hg5 aerogels, demonstrating tunability of the electronic structure of the Pd active sites. The optimized Au-Pd2Hg5 aerogel exhibits outstanding selectivity and electron transfer efficiency for H2O2 production.
ADVANCED MATERIALS
(2023)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)