Article
Chemistry, Physical
Laura Weiler, Tina N. Mihm, James J. Shepherd
Summary: This article introduces a Gaussian process regression model for the transition structure factor in metal periodic coupled cluster singles and doubles calculations. The model is inspired by previous methods and uses a one-dimensional function to fit the structure factor and correct for finite size errors.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Astronomy & Astrophysics
N. K. Timofeyuk, L. Moschini, M. Gomez-Ramos
Summary: This paper investigates the effects of a three-body force on nucleon transfer reactions in reactions with a loosely-bound projectile. The study finds that the three-body force can noticeably alter the angular distributions at forward angles and has consequences for spectroscopic factors' studies.
Article
Chemistry, Physical
Tina N. Mihm, William Z. Van Benschoten, James J. Shepherd
Summary: A new approach using low-cost calculations was developed to find a twist angle that matches the coupled cluster doubles energy in a finite unit cell. The method was shown to have comparable accuracy with exact methods beyond coupled cluster doubles theory. Additionally, for small system sizes, the same twist angle can be found by comparing energies directly, suggesting a potential route towards twist angle selection.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Byungmin Kang, Junggi Yoon
Summary: Researchers have constructed a sign-problem-free variant of the SYK model, which retains all the essential properties of the original model while introducing an additional parameter M to control the number of terms in the Hamiltonian. They have found that this model exhibits non-Fermi-liquid physics beyond the conventional Fermi-liquid picture in the large-N limit.
Article
Physics, Multidisciplinary
Zhi-Xuan Li, Shuai Yin, Yu-Rong Shu
Summary: We investigate the relaxation dynamics near quantum critical points with semi-ordered initial states in imaginary time. The behavior differs from that with homogeneous ordered initial states, where the order parameter M decays homogeneously. Instead, M depends on the location x, exhibiting rich scaling behaviors. As the imaginary time evolves, a domain wall expands into an interfacial region, where the local order parameter decays as M proportional to tau (-beta/nu z), with beta (1) as an additional dynamic critical exponent. A full scaling form is developed to characterize these scaling properties, and the quantum Ising model is used as examples to validate the scaling theory.
CHINESE PHYSICS LETTERS
(2023)
Article
Physics, Nuclear
Takayuki Myo, Mengjiao Lyu, Hiroshi Toki, Hisashi Horiuchi, Qing Zhao, Masahiro Isaka, Hiroki Takemoto, Niu Wan
Summary: We propose a new many-body method based on correlation functions and apply it to molecular dynamics models. The results show that the independent optimization of many-body diagrams leads to improved calculations of energy and Hamiltonian components.
Article
Physics, Nuclear
Masahiro Isaka, Qing Zhao, Takayuki Myo, Mengjiao Lyu, Hiroshi Toki, Hisashi Horiuchi, Hiroki Takemoto, Niu Wan
Summary: We found the important role of spatially compact nucleon wave packets in fully describing nucleon correlations, and improved the momentum distribution of high-momentum pairs by varying the width parameter. The results showed that the spatially compact nucleon wave packets lowered the total energy and brought sufficient high-momentum components.
Article
Chemistry, Multidisciplinary
Yi Dong, Jean-Christian Lemay, Yang Zeng, Michael N. Groves, Peter H. McBreen
Summary: Scanning tunneling microscopy (STM) data reveals a tumbling motion in alpha-ketoester/1-(1-naphthyl)ethylamine complexes on Pt(111), where the interconversion of prochiral inversion occurs without breaking apart the complexes. This unexpected observation suggests a rotation of the alpha-ketoester away from the surface, involving transient H-bond interactions and weakened adsorption interactions with the metal. The tumbling motion in long-lived complexes has implications in self-assembly, ligand-controlled surface reactions, and stereocontrol in asymmetric heterogeneous catalysis.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Physics, Particles & Fields
Raffaele Del Grande, Laura Serksnyte, Laura Fabbietti, Valentina Mantovani Sarti, Dimitar Mihaylov
Summary: The femtoscopy technique has been used to investigate hadron interactions in small colliding systems at the LHC. This study extends the technique to study many-body correlations and presents a method to determine the contributions of lower order terms to three-body correlation functions. The study also develops a procedure to simulate genuine three-body correlations in three-baryon correlation functions. Furthermore, the method can be applied to evaluate background noise in two-body correlation functions, providing improved statistical accuracy.
EUROPEAN PHYSICAL JOURNAL C
(2022)
Article
Chemistry, Multidisciplinary
Zhi Chen, Wei Fu, Lin Wang, Wei Yu, Haohan Li, Clement Kok Yong Tan, Ibrahim Abdelwahab, Yan Shao, Chenliang Su, Mingzi Sun, Bolong Huang, Kian Ping Loh
Summary: 2D ferroelectricity in van-der-Waals-stacked materials like indium selenide exhibits robustness even in ultrathin layers, making it useful for miniaturization of ferroelectric field effect transistors. Understanding the domain structure and switching dynamics in the 2D limit is essential for implementing In2Se3 in nanoscale ferroelectric devices. Using a biased scanning tunnelling microscopy (STM) tip, local switching of polarized domains in beta '-In2Se3 can be achieved, with different domain configurations visualized using STM under different temperatures. By proposing an atomic model based on the tip-induced flexoelectric effect and the ferroelastic switching between beta ' and beta '' phases, the switching mechanism is explained.
Article
Materials Science, Multidisciplinary
B. O. Alaydin, D. Altun, E. Ozturk
Summary: This paper studies the optical properties of semi-elliptical InAs quantum dots embedded in GaAs. It shows that the wetting layer thickness has a small effect on the transition between energy levels 1 and 2, but has a significant impact on the dipole moment matrix element (DMME) of the transitions between energy levels 2 and 3, and 1 and 3. The linear absorption coefficients reach their maximum values at a wetting layer thickness of 4 A. Additionally, applying an electric field in the axial direction enhances the DMME of the transitions between energy levels 2 and 3, and 1 and 3, resulting in very high linear absorption coefficients.
Article
Energy & Fuels
Chengru Wu, Yang Wang, Kangcheng Wu, Haipeng Zhai, Zhengwei Gong, Zhijun Peng, Shaohui Jin, Qing Du, Kui Jiao
Summary: This study establishes an enhanced kinetic Monte Carlo model to study the microstructure evolution of mixed ionic-electronic conducting (MIEC) composite cathode materials. The backpropagation artificial neural network (BP-ANN) method is proposed for quick prediction of micro properties, and a global sensitivity analysis approach based on the elementary effects method is employed to assess the sensitivity degree of structural and operating parameters.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Materials Science, Composites
Mojtaba Haghgoo, Reza Ansari, Mohammad Kazem Hassanzadeh-Aghdam, Sung-Hwan Jang, Mohammad Nankali
Summary: A 3D Monte Carlo method combined with a percolation model was used to predict the electrical resistivity and piezoresistive sensitivity of CNT-polymer piezoresistive sensors. The study found that CNTs tend to form agglomerations in the insulating layer of the polymer matrix. The electrical resistivity of the nanocomposite with a defined agglomeration state was determined by considering the tunneling effect between connected CNTs.
COMPOSITES SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Physical
Masahiro Sato, Yuki Imazeki, Takahito Takeda, Masaki Kobayashi, Susumu Yamamoto, Iwao Matsuda, Jun Yoshinobu, Yoshiaki Nakano, Masakazu Sugiyama
Summary: This study investigates the evolution of n-GaN surface geometric structure and band bending during H2O and O2 exposure using first-principles calculations and AP-XPS measurements. The results show upward band bending on O2-exposed surfaces above 3/4 ML and near flat-band condition on H2O-exposed surfaces with high supply rates.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Multidisciplinary Sciences
Hoseung Jang, Unjong Yu, Chi-Ok Hwang
Summary: In this paper, the last-passage algorithms on the Fichera-corner conducting flat surface are further developed and compared with the Given-Hwang's algorithm. The octupole last-passage algorithm is found to be suitable for computing charge density near the corner of the Fichera-corner conducting surface.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Chemistry, Physical
Erhao Gao, Wenjing Feng, Qi Jin, Li Han, Yi He
Summary: The influence of K-doping on the reactive oxygen species and elementary reactions of HCHO catalytic oxidation was investigated using density functional theory (DFT). The introduction of K-doping changed the electronic structures of Ce and O, facilitating the adsorption and activation of HCHO and O2 molecules, enhancing lattice oxygen mobility, and reducing the energy barrier for HCHO oxidation. K-doping also promoted the formation of hydroxyl groups, facilitating HCHO adsorption and oxidation.
Article
Chemistry, Physical
Hao Fu, Zhangliang Xu
Summary: In this study, the adsorption mechanisms and detection performance of formaldehyde, ammonia, and sulfur dioxide on undoped and metal-doped ZnO surfaces were investigated using density functional theory. The results showed that formaldehyde and ammonia were physically adsorbed on the undoped ZnO surface, while sulfur dioxide was weakly chemisorbed. The adsorption energy was enhanced when ZnO was doped with metals. These findings provide theoretical guidance for the application of ZnO substrate materials in gas sensitivity research.
Article
Chemistry, Physical
Atsushi Nomura, Tohru Kurosawa, Migaku Oda, Satoshi Demura, Shogo Kuwahara, Sora Kobayashi, Hideaki Sakata
Summary: The study investigates the tunneling spectra of 1T-TiSe2 in the CDW state and the dip structure below the Fermi level, aiming to determine whether this dip is a CDW gap. The answer to this question is crucial for understanding the driving mechanism of CDW.
Article
Chemistry, Physical
A. S. Petrov, D. I. Rogilo, A. I. Vergules, V. G. Mansurov, D. V. Sheglov, A. V. Latyshev
Summary: This study investigates Si mass transport and morphological transformations on the Si(111) surface during (root 3 x root 3)-Sn reconstruction formation and Si homoepitaxy. The research shows that the formation of different Sn phases at different temperatures affects the Si island nucleation and monatomic step shift, which in turn impact the morphology of the Sn/Si(111) interface. Electromigration-induced drift of disordered Sn domains leads to enhanced noncompensated Si mass transport and surface roughening.
Article
Chemistry, Physical
D. V. Gruznev, L. V. Bondarenko, A. Y. Tupchaya, A. A. Yakovlev, A. N. Mihalyuk, A. V. Zotov, A. A. Saranin
Summary: Deposition of thallium (Tl) onto the Au/Si(111)5 x 2 reconstruction followed by annealing results in the formation of a surface structure with 4 x 2 periodicity. The immiscibility of Au and Tl leads to the migration of Tl atoms over the Si chains. Thallium donates electrons to the surface, converting the metallic surface into an insulating state and altering the inter-chain distance within the array of Au atomic wires.
Article
Chemistry, Physical
Simone Giusepponi, Francesco Buonocore, Barbara Ferrucci, Massimo Celino
Summary: Using ab-initio calculations, the interaction between lead adatom and both clean and doped iron (100) surfaces was investigated. It was found that the lead adatom prefers to adsorb in the hollow site, which is more stable compared to the top and bridge sites, and in this position, it is energetically favorable over the iron adatom. Moreover, lead adsorbed in the hollow site of the iron (100) surface doped with chromium was found to create a more stable system compared to nickel-doped surfaces with an iron adatom in the same position. The study also explored inter-layer distances, bonding mechanisms, magnetic behaviors, and charge density differences. The results provide insights into the role of doping in the interaction between lead adatom and iron surface, and have implications for the analysis of corrosion processes caused by liquid lead.
Article
Chemistry, Physical
Shuo Zhang, Jin-Ho Choi
Summary: The recent synthesis of two-dimensional layered WSi2N4 has attracted attention due to its potential applications. This study investigates the catalytic performance of WSi2N4 monolayers with nitrogen vacancies in the hydrogen evolution reaction using first-principles calculations. The results show that the defective WSi2N4 monolayers exhibit remarkably high catalytic activity comparable to platinum catalysts. Electronic structure calculations also reveal the emergence of spin-polarized states due to the introduction of nitrogen vacancies.
Article
Chemistry, Physical
Xiaoyan Yu, Xin Cao, Wei Kang, Shanhua Chen, Ao Jiang, Yuhao Luo, Wenwei Deng
Summary: First-principles calculations were used to investigate the electronic properties of a TiO2 heterostructure modified with Bi2Te3 co-catalyst. The study revealed that the Bi2Te3/TiO2 interface introduced optimal band offsets, effectively suppressing electron-hole recombination and enhancing the utilization efficiency of photo-generated carriers. Additionally, the Bi2Te3 co-catalyst introduced extra catalytic active sites, further boosting the photo-catalytic hydrogen evolution efficiency.
Article
Chemistry, Physical
Filippo Longo, Emanuel Billeter, Selim Kazaz, Alessia Cesarini, Marin Nikolic, Aarati Chacko, Patrik Schmutz, Zbynek Novotny, Andreas Borgschulte
Summary: Alkaline water electrolysis is a simple and efficient method for renewable hydrogen production, utilizing cheap and abundant transition metals. The catalytic properties of Ni materials are enhanced by the formation of oxidized compounds on the surface. The high electrocatalytic activity of Ni (oxy)-hydroxides is directly related to water intercalation in the passivation layer, supporting the hypothesis of a water mediated OH- diffusion mechanism. The self-organization of the surface structure during passivation layer formation enables high electrode performance.
Article
Chemistry, Physical
Mohan Kumar Kuntumalla, Miriam Fischer, Alon Hoffman
Summary: By investigating the bonding, retention, and thermal stability of nitrogen in H-Diamond (100), it was found that nitrogen can partially recover its bonding with carbon atoms after high-temperature annealing, indicating a high thermal stability of nitrogen in diamond.
Article
Chemistry, Physical
Dong Yue, Liangying Wen, Rong Chen, Jianxin Wang, Zhongqing Yang
Summary: The adsorption behavior of Cl2 molecules on the TiC surface and the formation and transfer of reaction products were studied using first-principles ab initio calculations. The results show that the Cl atoms bonded to the surface Ti atoms are more stable, and the TiCl3 intermediate is easier to form than the TiCl2 intermediate.
Article
Chemistry, Physical
Yatao Wang, Peng Zhang, Hongjuan Li, Qiuju Xu, Shujun Liu, Xiaopeng Liu, Xuehua Guo, Yitao Li, Jinzhang Liu, Sen Dong, Zhi Wei Seh, Qianfan Zhang
Summary: In this study, the adsorption performance of two types of metal-organic frameworks (MOFs) for thiophene and benzene was experimentally investigated. The results showed that IZE-1 exhibited high selectivity and superior adsorption capacity for thiophene, especially at low concentrations. First-principles calculations and molecular dynamics simulations provided insights into the mechanism of thiophene adsorption and the high selectivity observed. This research demonstrates the potential of MOFs for thiophene adsorption, particularly at high concentrations.
