Article
Chemistry, Physical
Xiangyan Luo, Yixin Wang, Zean Tian, Jiajun Ma, Hong Yu, Quan Xie
Summary: This paper explores the stability and physical properties of double-walled carbon nanotubes and the bilayer graphene obtained from their unfolding. It examines the influence of tube diameter and chiral index on the stability and metallization trend of carbon nanotubes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
R. Pollet, J. -P. Dognon, P. Berthault
Summary: The escape behavior of xenon from two different configurations of hexacarboxylic-cryptophane-222 has been studied through simulations. The escape rate is faster in the syn diastereomer, consistent with experimental data. The simulations reveal mechanistic details and explain the difference in escape rates based on solvation structure.
Article
Materials Science, Multidisciplinary
Xiang Xu, Xi Zhang, Andrei Ruban, Siegfried Schmauder, Blazej Grabowski
Summary: APBs are important for understanding the temperature dependence of the yield stress of Ni3Al. Accurate prediction of temperature-dependent APB energies has been lacking, and the impact of magnetism at elevated temperatures has been neglected. We show that thermally-induced magnetic spin fluctuations significantly affect the APB energies, especially for the (100)APB. Our results highlight the need to consider these spin fluctuations even for weak ferromagnetic materials like Ni3Al and the potential consequences for large-scale modeling in Ni-based superalloys.
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
Qian-Rui Huang, Ryunosuke Shishido, Chih-Kai Lin, Chen-Wei Tsai, Jake A. Tan, Asuka Fujii, Jer-Lai Kuo
Summary: The study analyzed the infrared spectra of a series of asymmetric proton-bound dimers with protonated trimethylamine as the proton donor, revealing a red shift in the N-H+ stretching mode frequency as the proton affinity of acceptors increases. Despite the expected pattern, the observed band showed a peculiar splitting of around 300 cm(-1) with intensity resembling a two-level system. Theoretical investigation attributed this band splitting to strong coupling between the proton stretching mode and overtone states of proton bending modes, known as Fermi resonance, providing a general theoretical model linking the strong coupling to a quasi-two-level system intrinsic to proton motions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Raimondo Cecchini, Christian Martella, Claudia Wiemer, Alessio Lamperti, Alberto Debernardi, Lucia Nasi, Laura Lazzarini, Alessandro Molle, Massimo Longo
Summary: Antimonene, a type of X-ene with high environmental stability, is hindered in its application in opto-electronic devices by the lack of scalable growth processes. The epitaxial growth of antimonene-like nanocrystals on Ge surfaces assisted by gold nanoparticles presents a promising method for the realization of large-area antimonene layers compatible with current semiconductor manufacturing technology.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Keisuke Mukai, Ryuta Kasada, Jae-Hwan Kim, Masaru Nakamichi
Summary: In this study, first-principles calculations were performed on 42 existing binary Be intermetallics to find an effective electronic descriptor. The occupied Be p band center relative to the Fermi level was identified as a bulk descriptor, correlating with the Be vacancy formation energy. The bulk descriptor was confirmed to be an experimentally measurable scale, which can accelerate the material development of beryllium intermetallic neutron multipliers.
Article
Chemistry, Multidisciplinary
Celine Pichon, Nicolas Suaud, Valentin Jubault, Carine Duhayon, Nathalie Guihery, Jean-Pascal Sutter
Summary: Trinuclear metal complexes were synthesized to investigate their influence on the magnetic anisotropy of Fe-II derivatives and their Single-Molecule Magnet behaviors, revealing a significant effect of the bending of M-N to C linkages on the slow relaxation of magnetization in [Cr2Fe] complexes. Theoretical calculations emphasized the importance of apical C-N-Fe linkages on the magnetic anisotropy and exchange interactions in these complexes.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Erica C. Mitchell, Mark E. Wolf, Justin M. Turney, Henry F. Schaefer
Summary: Pnictinidenes are important in main group chemistry, with the singlet electronic states being desired for chemical applications. By predicting the singlet-triplet energy differences of some pnictinidenes, it was found that only two cases have favorable singlet states. Geometric predictions and natural bond order analysis were used to elucidate important electronic structure features.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Arpan Mondal, Sanjit Konar
Summary: The study for the first time observed the importance of equatorial crystal fields on the magnetic anisotropy of ytterbium single molecule magnets. Analysis of three similar dinuclear ytterbium complexes revealed weak antiferromagnetic interactions and field-induced slow relaxation of magnetization. Complex 1 showed a higher energy barrier for spin reversal and a remarkable energy barrier within a specific frequency range.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
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
David W. Schwenke
Summary: We have developed a new program for improved internally contracted Multi-reference Configuration Interaction Singles and Doubles (i(2)cMRCISD) calculations, designed for distributed memory parallel computers. The program shows good scalability with the number of cores and nodes, featuring Gaussian basis sets, special relativity, convergence to different electronic states, determination of Rydberg orbitals, and analytic calculation of Born-Oppenheimer corrections.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Engineering, Environmental
Rui Guo, Yan He, Tao Yu, Peng Cheng, Junhua You, Hongji Lin, Chien-Te Chen, Tingshan Chan, Xuanwen Liu, Zhiwei Hu
Summary: The study successfully prepared S-modified FeOOH electrocatalysts via a hydrothermal method, showing excellent OER performance with Fe ions as the main active center. The influence of S on the catalytic process was found to be through various means affecting the coordination mode of the active center and forming a key (Fe-S)-O* bond.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Engineering, Electrical & Electronic
Ruobing Wang, Zhenhui Yuan, Xin Chen, Sannian Song, Zhitang Song
Summary: Phase change memory (PCM) has gained attention as a potential alternative to dynamic random access memory (DRAM). Hf addition in Sb2Te has been studied, showing that it can significantly enhance the crystallization temperature and retention temperature, as well as reduce the grain size. The PCM cell based on Hf-0.04(Sb2Te)0.96 demonstrates reversible switching and good endurance, indicating its potential for novel applications.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2022)
Article
Chemistry, Physical
Raul Alvarado, Nicolas Ramos-Berdullas, Marcos Mandado
Summary: High-level quantum chemical calculations were used to compare the affinity of graphene and white graphene sheets for dioxin-like pollutants, showing that white graphene exhibited a higher adsorption affinity than graphene.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Chemistry, Physical
Artem. A. A. Kotov, Yury. S. S. Kozhedub, Dmitry. A. A. Glazov, Miroslav Ilias, Valeria Pershina, Vladimir. M. M. Shabaev
Summary: In this study, ab initio all-electron 4c- and 2c-relativistic coupled-cluster approaches were used to calculate the spectroscopic properties of CnO and FlO molecules, and a comparison with published data for HgO was conducted. The investigation focused on the dependence of the results on basis set parameters and approximations used, and the recommended values were found to have overall relative uncertainties of 1-2%. The calculated spectroscopic constants indicated a reactivity trend of HgO>FlO>CnO, which was confirmed by the trend in the adsorption energies, E-ads, on gold, quartz, and Teflon surfaces. The predicted low E-ads values for the latter case ensured the delivery of these molecules from the recoil chamber to the chemistry setup in gas-phase experiments.
Article
Physics, Atomic, Molecular & Chemical
Dmitry A. Glazov, Dmitrii V. Zinenko, Valentin A. Agababaev, Artyom D. Moshkin, Elizaveta V. Tryapitsyna, Anna M. Volchkova, Andrey V. Volotka
Summary: This article reports the current status of theoretical investigations on the bound-electron g factor in lithium-like and boron-like highly charged ions, and discusses the tension between several theoretical values and measurements. The prospects for future investigations are also briefly reviewed.
Article
Optics
D. Zinenko, D. A. Glazov, V. P. Kosheleva, A. V. Volotka, S. Fritzsche
Summary: We present a systematic QED treatment of electron correlation effects on the g factor of lithiumlike ions for a wide range of nuclear charge numbers (Z = 14-82). The one-and two-photon exchange corrections are evaluated rigorously using the QED formalism. Electron-correlation contributions of third and higher orders are accounted for within the Breit approximation, employing the recursive perturbation theory. The calculations are performed in the extended Furry picture with inclusion of the effective local screening potential in the zeroth-order approximation. Compared to previous theoretical calculations, the accuracy of the interelectronic-interaction contributions to the bound electron g factor in lithiumlike ions is substantially improved.
Article
Chemistry, Physical
Anton Ryzhkov, Valeria Pershina, Miroslav Ilias, V. Shabaev
Summary: Adsorption energies (E-ads) of Lv-Og and Po-Rn on a gold surface were predicted using relativistic periodic density functional theory and SCM BAND software. The E-ads values of MH and MOH molecules on a gold surface were also calculated. The study aims to support gas-phase chromatography experiments on the reactivity/volatility of superheavy elements. The results show the adsorption strength follows the sequence: Hg > Fl > Og > Cn >> Rn, with E-ads values less than 100 kJ mol(-1).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Optics
A. V. Malyshev, Y. S. Kozhedub, V. M. Shabaev
Summary: The bound-state QED approach is used to calculate the 2p3/2 -> 2s transition energies in He-, Li-, and Be-like uranium. Different perturbation theories are employed depending on the charge state of the uranium ion. The approach combines rigorous QED treatment with higher-order electron-correlation contributions evaluated within the Breit approximation. Several effects such as nuclear recoil, nuclear polarization, and nuclear deformation are also taken into account. The most accurate theoretical predictions, in good agreement with experimental data, are obtained.
Article
Optics
I. M. Savelyev, M. Y. Kaygorodov, Y. S. Kozhedub, A. V. Malyshev, I. I. Tupitsyn, M. Shabaev
Summary: Relativistic calculations are used to study the electronic structure of superheavy elements, taking into account the effects of relativistic, QED, and electron-electron correlation. The ground state configuration of these elements is being reexamined.
Article
Optics
V. A. Zaytsev, A. V. Malyshev, V. M. Shabaev
Summary: An ab initio method based on a complex-scaling approach for rigorous QED description of autoionizing states is developed. Nonperturbative treatment of autoionizing state binding energies in alpha Z, including all the many-electron QED contributions up to the second order, is achieved. Higher-order electron correlation, nuclear recoil, and nuclear polarization effects are also considered. The proposed formalism is applied to LL resonances in helium-like argon and uranium, resulting in the most accurate theoretical predictions for binding energies.
Article
Optics
I. A. Maltsev, D. A. Tumakov, R. Popov, V. M. Shabaev
Summary: The relativistic energies and widths of hydrogenlike ions exposed to a uniform electric field are calculated and compared with nonrelativistic values. The role of relativistic effects is investigated using the complex-scaling technique in combination with a finite-basis method.
Article
Optics
A. Malyshev, D. A. Glazov, V. M. Shabaev, I. I. Tupitsyn, V. A. Yerokhin, V. A. Zaytsev
Summary: This article introduces a model-QED-operator approach for calculating the radiative corrections to binding and transition energies in atomic systems, extended to the range of nuclear charges 110 ≤ Z ≤ 170. The method utilizes the self-energy operator based on the Dirac-Coulomb wave functions to represent the self-energy part of the model operator, and represents the vacuum-polarization part with matrix elements similar to the self-energy part. The performance of the method is studied by comparing its predictions with ab initio calculations, and it is noted that the model-QED operator can be used to account for QED effects in a wide variety of superheavy elements.
Article
Optics
M. E. Groshev, V. A. Zaytsev, V. A. Yerokhin, P-M Hillenbrand, Yu A. Litvinov, V. M. Shabaev
Summary: A fully relativistic approach is presented for calculating the bremsstrahlung emitted by an electron scattered off an ionic target. The influence of the target electrons on the emitted radiation properties is investigated and compared to experimental data.