Article
Physics, Multidisciplinary
Kun Bu, Jian-Tao Wang
Summary: In this study, ab initio calculations were performed to investigate the energetic, dynamical, and electronic properties of polymerized (2n + 1, 0) (n = 2, 3, 4) sing wall carbon nanotubes. The results showed that the equilibrium energies of the carbon allotropes studied were comparable to existing carbon structures. Phonon band spectrum calculations confirmed their dynamical stability, while ab initio molecular dynamics simulations confirmed their thermal stability. The electronic properties of these carbon structures varied, with CNT(5,0) and CNT(7,0) carbon exhibiting nodal line semimetal behavior and CNT(9,0) carbon behaving as a semiconductor. The study provided insights into the relationship between real space crystalline structures and momentum space band topologies.
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, Multidisciplinary
Abdelazim M. Mebed, Muhammad Mushtaq, Muhammad Faizan, Riadh Neffati, Amel Laref, Sumegha Godara, Sana Maqbool
Summary: In this study, the adsorption of CO molecule on the (001) surface of Heusler alloy CrCoIrGa was investigated using DFT+U calculations. It was found that the surface retained the bulk atomic positions with no surface reconstruction, but had more spin-polarization and atomic moments due to the presence of unsaturated bonds. The most favorable adsorption configuration was found to be with the CO molecule adsorbed on the top of the Ir atom. This indicates a strong interaction (chemisorption) between the (001) surface and CO gas molecule, suggesting potential applications in gas sensing.
Article
Materials Science, Multidisciplinary
Eric Faulques, Nataliya Kalashnyk, Charlotte A. Slade, Ana M. Sanchez, Jeremy Sloan, Victor G. Ivanov
Summary: In this study, the vibrational and electronic properties of tin selenide nanowires encapsulated in single walled carbon nanotubes were investigated using experimental Raman spectroscopy and density functional theory calculations. The results show that the different structures of the nanowires exhibit distinct Raman spectra features and electronic properties, which is consistent with the theoretical predictions. The interaction between the nanotubes and the encapsulated nanowires was observed.
Article
Geosciences, Multidisciplinary
Xin Deng, Chenxing Luo, Renata M. Wentzcovitch, Geoffrey A. Abers, Zhongqing Wu
Summary: Subduction zones transport water into Earth's deep interior through abundant serpentine minerals. This study characterizes the high-temperature elasticity of lizardite, a type of serpentine mineral, to estimate mantle serpentinization and the Earth's deep water cycle more accurately.
GEOPHYSICAL RESEARCH LETTERS
(2022)
Article
Polymer Science
Jingyue Xiao, Huigai Li, Munan Lu, Yuqiong Wang, Jin Jiang, Wengang Yang, Shuxuan Qu, Weibang Lu
Summary: Multi-scale rigid-soft material coating was used to enhance the interfacial shear strength (IFSS) of carbon fibers (CFs). Chitosan (CS) and carbon nanotubes (CNTs) were grafted onto the CFs surface, increasing the roughness and activity of the CFs surface and improving mechanical interlocking and chemical bonding. The modified CFs composites showed a 186.9% increase in IFSS (123.65 MPa) and a 26.79% increase in tensile strength compared to desized fibers. This strategy provides a valuable reference for obtaining high-performance CFs composites.
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
Physics, Multidisciplinary
Muhammad Rizwan Khan, Kun Bu, Jian-Tao Wang
Summary: We have identified a new carbon allotrope, bcm-C-16, as a topological nodal line semimetal with a single closed nodal ring. The electronic properties of bcm-C-16 carbon are protected by spatial inversion and time-reversal symmetry. The surface states of bcm-C-16 carbon show a topologically protected drumhead-like structure inside or outside the nodal ring, depending on the surface termination. Additionally, bcm-C-16 carbon exhibits robustness under tensile strain along certain crystal directions.
NEW JOURNAL OF PHYSICS
(2022)
Article
Chemistry, Applied
Miroslav Rubes, Michal Trachta, Jan Vaculik, Roman Bulanek, Ota Bludsky
Summary: The diversity of IR band shapes in the OH stretching region of zeolite frameworks (FER, TON, CHA, and IFR) was investigated using FT-IR spectroscopy and DFT calculations. The analysis of isolated Brunsted acid sites revealed the importance of mutual BAS interactions in some zeolites. Extended models should be used to accurately simulate the distribution of heteroatoms in these materials for adsorption and catalytic property calculations.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Chemistry, Physical
Stefan Juetten, Thomas Bredow
Summary: The transformation of Ti3O5 from the metastable lambda-phase to the stable beta-phase can be induced by external pressure, irradiation, or electric current. A recent study has revealed a selection rule for the photoinduced phase transition, showing that the transition only occurs when the pump pulse is applied to the ab plane. In this theoretical study, the possible reasons for this phenomenon are investigated, and the relative free energy of different phases under external pressure is calculated using density functional theory (DFT). The phase transition process is further examined by considering the formation and propagation of a beta-phase front in lambda-Ti3O5. The results confirm that phase transitions involving the ab interface are energetically favored, providing a rationalization for the experimental findings. The effect of pressure on the phase transition is attributed to the softening of specific phonon modes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
George A. Marchant, Christopher D. Woodgate, Christopher E. Patrick, Julie B. Staunton
Summary: A holistic approach combining atomistic modeling and ab initio calculations is used to study the atomic order and finite-temperature magnetostrictive behavior in the binary alloy Galfenol. The study reveals the potential to enhance magnetostrictive properties by adjusting the electron content in the system.
Article
Thermodynamics
Yuxiang Zhu, Chong-Wen Zhou, Alexander A. Konnov
Summary: In this study, the reaction kinetics of hydrogen-abstraction reactions from methoxymethanol by various radicals were investigated using high-level ab initio calculations. It was found that the H-abstraction reactions from the secondary carbon atom of methoxymethanol are favored pathways. Different radicals have different rate constants for hydrogen-abstraction reactions at different temperatures.
COMBUSTION AND FLAME
(2021)
Article
Materials Science, Composites
Yasser Zare, Kyong Yop Rhee, Soo-Jin Park
Summary: The operative interphase properties around carbon nanotubes networks play a significant role in determining the strength of nanocomposites, with factors such as critical interfacial shear strength and interfacial shear strength defining the depth and power of the interphase area. Experimental results and parametric analyses are used to validate the established model, showing that both very low tau(c) and extremely high tau values can greatly increase the strength of nanocomposites. The strongest and densest interphase around CNT networks can significantly improve the strength of nanocomposites, while poor or thin interphase only has a minor effect on strength. Additionally, the size and density of CNTs also play a role in determining the strength of the nanocomposites.
POLYMER COMPOSITES
(2021)
Article
Computer Science, Interdisciplinary Applications
Nariman Abu el Kher, Israa Zeid, Nayla El-Kork, Mahmoud Korek
Summary: The electronic structure of alkaline-earth metal hydride cations SrH+ and BaH+ have been studied, with various spectroscopic parameters and rovibrational constants determined.
These substances play a crucial role in the absorption spectrum of the sun, making theoretical studies on them essential.
JOURNAL OF COMPUTATIONAL SCIENCE
(2021)
Article
Chemistry, Physical
Qian Shao, Ruishan Li, Zuogong Yue, Yanlei Wang, Enlai Gao
Summary: This study discovered two new ultrahigh-modulus crystals through data mining and first-principles verifications, providing new insights and methods for the discovery and research of high-modulus materials. The mechanical behaviors of the ultrahigh-modulus crystals were explored through testing and analysis, while data-driven analysis identified crucial structural features correlated to the maximum Young's moduli of crystals.
CHEMISTRY OF MATERIALS
(2021)
Article
Physics, Multidisciplinary
Klaus Ziegler, Andreas Sinner, Yurii E. Lozovik
Summary: In this study, the s-wave pairing in a double layer of two chiral metals due to interlayer Coulomb interaction and the Josephson effect near a domain wall were investigated. It was found that the domain wall creates two evanescent modes at the exceptional zero-energy point, and the superposition of these modes is associated with currents flowing in different directions. The results suggest that the zero-energy mode is directly linked to a macroscopic current.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Physical
Isabel Cooley, Louise Efford, Elena Besley
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Ilya Popov, Evgeny Plekhanov, Andrei Tchougreeff, Elena Besley
Summary: In this study, the EHCF method was generalized to periodic systems containing transition metal atoms with isolated d-shells. The effective resonance interactions between the d-shell and the band structure of the crystal were expressed in terms of Green's functions represented in the basis of local atomic orbitals. The method accurately reproduced the spin multiplicity and spatial symmetry of the ground state, in good agreement with experimentally observed d-d transitions in optical spectra.
Editorial Material
Chemistry, Multidisciplinary
Elena Besley, Colin Nuckolls
Article
Chemistry, Physical
Muhammad Hassan, Connor Williamson, Joshua Baptiste, Stefanie Braun, Anthony J. Stace, Elena Besley, Benjamin Stamm
Summary: This study presents a quantitative method for evaluating the electrostatic interactions between dielectric particles in an external electric field, taking into account inhomogeneous charge distributions and pointlike charges on the particle surface. The numerical results validate the proposed method and highlight the limitations of the fixed dipole approximation at small particle separations. The method is also applied to investigate the stability and melting of ionic colloidal crystals under an external electric field.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Physics, Multidisciplinary
Aleksei D. Alliluev, Denis V. Makarov, Norair A. Asriyan, Andrey A. Elistratov, Yurii E. Lozovik
Summary: This paper considers the dynamics of exciton-polaritonic Bose-Einstein condensate. A stochastic Gross-Pitaevskii equation is constructed to describe the coupling between the condensate and the excitonic reservoir in the non-Markovian regime. The equation is used to study the condensate formation, and it is found that increasing the temperature leads to a transition from a spatially uniform to a fragmented pattern with the appearance of numerous vortices. The transition temperature corresponds to the minimum condensate density. Below the transition temperature, the density decreases with increasing temperature due to the loss of phase coherence induced by noise. Above the transition temperature, the density increases due to the suppression of memory, resulting in a nearly exponential density growth consistent with the Markovian regime.
Article
Physics, Multidisciplinary
Igor V. V. Bondarev, Yurii E. E. Lozovik
Summary: Coherent excited states of semiconductors have been a focus of research in low-dimensional solid-state physics, and recent discoveries in transdimensional semiconductors, such as van der Waals bound layers of transition metal dichalcogenides, have led to the development of the theory of magnetic-field-induced Wigner crystallization. This phenomenon has been observed in experiments with systematically varied electron-hole doping concentrations, advancing the capabilities of these new quantum materials.
COMMUNICATIONS PHYSICS
(2022)
Article
Chemistry, Physical
Tyler James, Jonathan Bradford, James Kerfoot, Vladimir V. Korolkov, Manal Alkhamisi, Takashi Taniguchi, Kenji Watanabe, Anton S. Nizovtsev, Elisa Antolin, Elena Besley, Simon A. Svatek, Peter H. Beton
Summary: Monolayers of H2Pc are grown on hBN flakes and integrated into a van der Waals tunnel diode. Tunnel current generates photon emission close to the peaks observed in photoluminescence, and the electroluminescence suggests a multi-electron excitation pathway. The study provides insights into the excitation and relaxation of molecules in supramolecular monolayers and bulk crystals, as well as the role of energy level alignment in the emission process.
Article
Nanoscience & Nanotechnology
Yulia G. Polynskaya, Alexander S. Sinitsa, Sergey A. Vyrko, Ottorino Ori, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: A possible mechanism of cap expansion of preliminarily prepared carbon nanotubes has been proposed and confirmed through DFT calculations. The mechanism involves the migration of single carbon atoms along the nanotube and their trapping at the cap in a potential well. When a pair of these atoms meet at the cap, they undergo an annihilation reaction with significant energy gain, resulting in the expansion of the nanotube's structure. Calculations on a (9,0) nanotube show an energy gain of about 1.5 eV for the displacement of the first and second atoms to the cap, with low barriers in the range of 0.25-1.5 eV. The energy gain from the annihilation of the atom pair is calculated to be 5-6 eV. Analysis of the topological changes during cap expansion indicates a change in the cap structure and related properties for potential applications.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2023)
Review
Chemistry, Multidisciplinary
Elena Besley
Summary: This review provides an overview of advanced theoretical and computational modeling tools for understanding the role of electrostatic interactions in driving the fragmentation and assembly of particles in electrolytes, gas phase, and on surfaces. The developed electrostatic approaches have been applied to various systems, including dusty plasma, electrospray ionization processes, and soft matter. Despite the long history of research in this field, there is still significant interest in accurate methods to deepen our understanding of electrostatic interactions.
ACCOUNTS OF CHEMICAL RESEARCH
(2023)
Article
Chemistry, Physical
Ilya Popov, Dmitrii Raenko, Andrei Tchougreeff, Elena Besley
Summary: The electronic structure of metal-organic frameworks (MOFs) containing transition metal (TM) ions is a challenging computational problem due to the lack of a quantitative description for low-energy excitations in open d-shells. This study introduces an effective Hamiltonian of crystal field approach to study the d-d spectrum of these MOFs, and validates the computational predictions with experimental data.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Alexander S. Sinitsa, Yulia G. Polynskaya, Irina V. Lebedeva, Andrey A. Knizhnik, Andrey M. Popov
Summary: This study proposes and investigates the precise cutting of 2D materials, such as graphene, using a combination of a catalyst and an electron beam. Atomistic simulations show that the presence of a nickel catalyst and electron irradiation is crucial for graphene cutting, resulting in cuts with straight edges of about 1-1.5 nm wide. The atomistic mechanism of graphene cutting involves the ejection of two-coordinated atoms at the cut edges bonded to the nickel tip and three-coordinated atoms from the defective graphene structure near the tip.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Nikita A. Matsokin, Alexander S. Sinitsa, Yulia G. Polynskaya, Irina V. Lebedeva, Andrey A. Knizhnik, Andrey M. Popov
Summary: Formation of carbon propeller-like molecules (CPLMs) from starphenes on a graphene substrate due to hydrogen loss under electron irradiation is demonstrated using molecular dynamics simulations and DFT calculations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Abigail Miller, Matthew Halstead, Elena Besley, Anthony J. Stace
Summary: This paper proposes the design of stable nanoparticle lattices by combining endohedral fullerenes, and predicts the formation of stable lattices through calculations involving Coulomb interactions, charge-induced interactions, and van der Waals interactions. The stability is found to be enhanced by charge-induced and van der Waals interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
