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, Multidisciplinary
Chuanxi Chen, Zhefeng Chen, Mingzheng Zhang, Shisheng Zheng, Wentao Zhang, Shunning Li, Feng Pan
Summary: Engineering design of metal organic frameworks (MOFs) for gas separation applications is a thriving field of investigation. We conducted a systematic theoretical study on derivatives of the closo-dodecaborate anion [B12H12](2-), which can serve as building blocks for MOFs, based on recent experimental studies. Amino functionalization was found to enhance the ability of selectively capturing carbon dioxide from its mixtures with other gases by inducing a polarization effect that favors localization of negative charges on the boron-cluster anion and provides a nucleophilic anchoring site for the carbon atom in carbon dioxide. This work suggests polar functionalization as an appealing strategy to optimize molecule discrimination ability through preferential adsorption.
Article
Meteorology & Atmospheric Sciences
Keith P. Shine, Georgina E. Perry
Summary: This article analyzes radiative transfer calculations to quantify the role of different vibrational transitions in the radiative forcing (RF) of climate change. It shows that the fundamental bending mode of CO2 contributes less than half of the RF at present-day CO2 concentrations due to intense absorption. The phenomenon of Fermi Resonance, which spreads the infrared intensity to higher and lower wavenumbers, plays a significant role in the RF.
QUARTERLY JOURNAL OF THE ROYAL METEOROLOGICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Piotr Ruszala, Maciej J. Winiarski, Malgorzata Samsel-Czekala
Summary: The electronic structures and microscopic electronic properties of novel La1_xTlxN rock-salt materials have been studied. La0.5Tl0.5N exhibits metallic character, while La0.75Tl0.25N is similar to LaSb and LaBi. Topologically non-trivial characteristics are expected in these nitride materials.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
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, Physical
Juqin Zeng, Michele Re Fiorentin, Marco Fontana, Micaela Castellino, Francesca Risplendi, Adriano Sacco, Giancarlo Cicero, M. Amin Farkhondehfal, Filippo Drago, Candido F. Pirri
Summary: In this study, a SbCu2O material was synthesized via one-pot microwave-assisted solvothermal route and its catalytic performance in electrochemical reduction of CO2 was investigated. The Sb-Cu2O bimetallic catalyst exhibited high CO selectivity and good stability.
APPLIED CATALYSIS B-ENVIRONMENTAL
(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
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, Physical
R. Dahmani, S. Grubisic, I Djordjevic, S. Ben Yaghlane, S. Boughdiri, G. Chambaud, M. Hochlaf
Summary: A nitrogen-rich triazole-type Metal-Organic Framework (MOF) called Zinc Triazolate based Framework (ZTF) was proposed for CO2 capture, showing exceptional CO2 uptake capacity and the influence of water molecules on CO2 adsorption. The interactions between CO2 and ZTF surface cavities at a microscopic level were examined, revealing Lewis acid-Lewis base interactions, hydrogen bonding, and electrostatic interactions. Additionally, simulations indicated that the presence of H2O molecules enhances CO2 adsorption at very low pressures but reduces it at higher pressures.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Tijo Vazhappilly, Arup Kumar Pathak
Summary: This study investigates the effect of Ce atom substitution in UO2 on its thermophysical properties using density functional theory. The results show that the Ce substitution levels and the oxidation state of Ce/U atoms strongly influence the band structure and specific heat capacity of the UO2 lattice. These findings provide important insights into the fuel properties of UO2 under reactor conditions.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Chemistry, Physical
Juan I. Melo, Mark R. Pederson, Juan E. Peralta
Summary: The FLOSIC method effectively removes the self-interaction error in the Perdew-Zunger framework by using localized Fermi-Lo''wdin orbitals. A detailed workflow for the implementation of the FLOSIC method in DFT calculations is provided, which takes advantage of the unitary invariant nature of the method. The algorithm's convergence characteristics are analyzed and applications for calculating NMR shielding constants and real-time time-dependent DFT simulations are presented.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Juan I. Melo, Mark R. Pederson, Juan E. Peralta
Summary: The study presents a detailed workflow for the implementation of the FLOSIC method in DFT calculations to remove self-interaction error. The method utilizes the unitary invariant nature to perform self-consistent energy minimization, similar to standard Kohn-Sham with the PZ self-interaction correction. The algorithm includes iterations for density matrix and fermi-lowdin descriptors and provides expressions for effective Kohn-Sham matrix and FOD gradients suitable for electronic structure codes. Convergence characteristics are analyzed, and applications for NMR shielding constants and real-time time-dependent DFT simulations are presented.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Applied
Thibault Pariat, Pauline M. Verite, Denis Jacquemin, Julien Massue, Gilles Ulrich
Summary: A dual-emissive fluorophore, HBBODipic, with an Excited-State Intramolecular Proton Transfer (ESIPT) process has been described. It has been used for generating panchromatic white-emission and ratiometric detection of substrates.
Article
Materials Science, Multidisciplinary
Jiajie Zhu, Oleg Sidletskiy, Yanina Boyaryntseva, Borys Grynyov
Summary: This paper presents ab-initio calculations of the composition and energy structure of carbon-related defects in carbon-doped yttrium aluminum garnet. It discusses defect formation energies for isolated point defects and their combinations in O-poor and O-rich atmospheres, as well as the role of carbon-related defects as electron acceptors competing with oxygen vacancies for electron capture. The results are also considered in relation to specific properties of carbon-doped garnets, such as the absence of F-type center formation in annealed crystals even under high irradiation doses.
