Article
Quantum Science & Technology
Maria Teresa Mercaldo, Carmine Ortix, Mario Cuoco
Summary: The pairing structure of superconducting materials is determined by the point group symmetries of the crystal. Materials with low crystalline symmetry can exhibit spin-singlet multiorbital superconductivity, which allows for even-parity Cooper pairs with high orbital moment. The lack of mirror and rotation symmetries enables pairing states with quintet orbital angular momentum symmetry. The study explores how an intrinsic orbital dependent phase can lead to anomalous Josephson couplings by using superconducting leads with nonequivalent breaking of crystalline symmetry.
ADVANCED QUANTUM TECHNOLOGIES
(2023)
Article
Chemistry, Multidisciplinary
Nasir Mahmood, Joohoon Kim, Muhammad Ashar Naveed, Yeseul Kim, Junhwa Seong, Seokwoo Kim, Trevon Badloe, Muhammad Zubair, Muhammad Qasim Mehmood, Yehia Massoud, Junsuk Rho
Summary: Recent advancements in technology have allowed for the manipulation of light's intrinsic properties using Metasurfaces. This study presents a broadband multifunctional Metasurfaces platform that can independently control the phase profile for two orthogonal polarization states of incident light over dual-wavelength spectra.
Article
Physics, Multidisciplinary
Dhiraj Sinha, Roland Bouffanais
Summary: Heat removal from a crystalline material at its critical temperature leads to phase transitions with infinite degenerate states, as the system is driven away from equilibrium by the asymmetric energy landscape. A novel mathematical formulation is presented to calculate entropy changes in such systems, where heating the system results in an increase in entropy and excitation of Goldstone modes. These ideas provide a new theoretical framework for understanding entropy changes in systems away from equilibrium.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Dominic J. W. Allen, Nicholas C. Bristowe, Andrew L. Goodwin, Hamish H. -M. Yeung
Summary: In this study, a combination of simple theory, Monte Carlo simulations, and density functional theory calculations was used to analyze the origin and characteristics of ferroelectric phases in Dabconium hybrid perovskites. It was found that the combination of A-site polarity, preferred orientation, and ferroelastic strain coupling are key factors driving the ferroelectric transition observed experimentally, providing design rules for generating FE examples beyond the dabconium family.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Yushuo Xu, Yuanyuan Wang, Shuhua Wang, Shiqiang Yu, Baibiao Huang, Ying Dai, Wei Wei
Summary: Breaking the time-reversal symmetry has been the focus of valleytronic research to achieve valley polarization, but it has also led to inevitable drawbacks. This study demonstrates a novel valley physics by lowering the crystalline symmetry instead of breaking the time reversal symmetry, showing that a spontaneous structure distortion can cause considerably large valley polarization. The study discusses the physics of valley-orbital coupling, valley-orbital-layer coupling, valley-contrasting linear dichroism, and interlayer exciton valleytronics.
Article
Materials Science, Multidisciplinary
Pratik Sahu, Sayantika Bhowal, S. Satpathy
Summary: The orbital Hall effect (OHE) is the transverse flow of orbital moment in a solid in response to an applied electric field, and it is enhanced in solids with broken inversion symmetry. This enhancement is due to the increase in intrinsic orbital moment under broken symmetry, leading to an increase in orbital Hall conductivity, particularly the noncentrosymmetric contribution. The presence of spin-orbit coupling further enhances the OHE, which can lead to the spin Hall effect (SHE).
Article
Chemistry, Physical
Wenhao Sun, Isabelle Kleiner, Arne Senftleben, Melanie Schnell
Summary: In this study, the pure rotational spectrum of methyl p-tolyl sulfoxide (MTSO) was investigated, and a single conformer was observed. The molecular geometry and internal rotation mechanism were determined using quantum-chemical calculations and isotopic substitution experiments. Additionally, the pyramidal inversion at the sulfur stereogenic center was explored, and it was found that optical excitation to the excited state facilitates barrier-free inversion.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Norihisa Hoshino, Tomoyuki Akutagawa
Summary: Unexpected inversion-symmetry breaking was observed during the order-disorder phase transitions of [M(acac)(2)(abco)(2)]. The crystal structures, electron density maps, and thermodynamic properties of the complexes were thoroughly studied.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Materials Science, Multidisciplinary
Y. S. Chen, J. G. Lin, S. Singh, Kaustav Manna, Gerhard H. Fecher, Claudia Felser
Summary: Temperature-dependent ferromagnetic resonance (FMR) spectroscopy was used to study the martensitic transition in a Ni50Mn35In15 single crystalline slab, revealing that magnetic anisotropy is influenced by external stress and strain. A unique characteristic was observed in the temperature dependence of the g value, indicating a transition in the electron orbital motion state induced by breaking the inversion symmetry during the phase transition.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Hengxin Tan, Daniel Kaplan, Binghai Yan
Summary: In this study, another symmetry criterion is proposed to investigate the existence of surface magnetism in magnetic topological insulators. The research demonstrates that the surface band structure exhibits a threefold rotational symmetry on the Fermi surface when time-reversal and inversion symmetry are broken, serving as an important criterion for determining surface magnetism.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Optics
Bo Yang, Yahong Chen, Fei Wang, Yangjian Cai
Summary: This study analyzes the optical radiation forces produced by a focused rotational elliptical Laguerre-Gaussian correlated Schell-model beam on dielectric particles of different refractive indices in the Rayleigh scattering regime. Results show that the trapping area/range can be modulated by structuring the correlation function of the beam, and coherence structure engineering can be used as an alternative approach to modulate the symmetry of the optical trapping area.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2021)
Article
Chemistry, Multidisciplinary
Jacopo Perego, Charl X. Bezuidenhout, Silvia Bracco, Sergio Piva, Giacomo Prando, Cristian Aloisi, Pietro Carretta, Jiri Kaleta, Thi Phuong Le, Piero Sozzani, Andrea Daolio, Angiolina Comotti
Summary: Fluorinated metal-organic frameworks exhibit benchmark mobility of correlated dipolar rotors at low temperatures, with practically zero activation energy. Through various experiments and calculations, the dynamic characteristics and cascade mechanism of dipole configurations have been revealed. It has also been shown that the dipole configurations in the crystal can be changed by chemical stimuli such as CO2.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Inorganic & Nuclear
Maxim A. Blagov, Nataliya G. Spitsyna, Nikolai S. Ovanesyan, Anatolii S. Lobach, Leokadiya V. Zorina, Sergey V. Simonov, Konstantin V. Zakharov, Alexander N. Vasiliev
Summary: A new iron(III) anionic complex based on a pyruvic acid thiosemicarbazone ligand has been synthesized and characterized. The compound exhibits a spin-crossover transition from the low-spin to the high-spin state above 250 K. It was also found that the lithium cation has an influence on the stabilization of the low-spin state.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Organic
Adela Krizkova, Guillaume Bastien, Igor Roncevic, Ivana Cisarova, Jiri Rybacek, Vaclav Kasicka, Jiri Kaleta
Summary: In this study, a radical chlorination reaction of cubane-1,4-dicarboxylic acid was reported, resulting in the preferential formation of a monochlorinated derivative (approximately 70%) along with four dichlorinated derivatives (approximately 20% in total). The positions of the chlorine atoms were confirmed by X-ray diffraction analysis. The acidity constants of the different chlorinated cubane dicarboxylates were determined, and their thermal stability was evaluated using differential scanning calorimetry. The reaction pathways and strain energies of the derivatives were investigated through computational calculations.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Andrey I. Shilov, Kirill S. Pervakov, Konstantin A. Lyssenko, Vladimir A. Vlasenko, Dmitri V. Efremov, Saicharan Aswartham, Sergey V. Simonov, Igor V. Morozov, Andrei V. Shevelkov
Summary: We have grown and characterized four new ternary layered bismuthides, KZn2Bi2 (I), RbZn2Bi2 (II), RbCd2Bi2 (III), and CsCd2Bi2 (IV), which belong to the 122 family of compounds. Single crystals obtained by self-flux technique were analyzed using a combination of powder X-ray diffraction, scanning electron microscopy, energy-dispersive X-ray spectroscopy, and single crystal X-ray diffraction. All compounds crystallize in the layered ThCr2Si2 structure and have a plate-like morphology with weak bonding between layers. A significant structural difference between ACd(2)Bi(2) and AZn(2)Bi(2) is observed and discussed.
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
(2023)
Article
Chemistry, Medicinal
Maurizio Mastropasqua Talamo, Thomas Cauchy, Francesco Zinna, Flavia Pop, Narcis Avarvari
Summary: This study reports the synthesis and functionalization of diketopyrrolo[3,4-c]pyrrole (DPP) derivatives containing chiral groups. Four bis([4]helicene)-DPP and bis([4]thiahelicene)-DPP dyes were prepared by condensation and N-alkylation reactions. Compound 12, with sec-phenylethyl groups attached to the nitrogen atoms, was obtained as enantiomers. The chiroptical properties of compound 12 indicate a strong chiral perturbation despite the stereodynamic nature of the flanking units.
Article
Chemistry, Inorganic & Nuclear
Hadi Hachem, HengBo Cui, Reizo Kato, Pere Alemany, Enric Canadell, Olivier Jeannin, Marc Fourmigue, Dominique Lorcy
Summary: Highly conducting, mixed-valence, multi-component nickel bis-(diselenolene) salts were obtained by electrocrystallization. Depending on the counter ion used, the salts showed different stoichiometries of 1:2 and 1:3. This is a rare example of mixed-valence conducting salts of nickel diselenolene complexes, which usually form single component neutral species. The transport measurements under high pressure and band structure calculations confirmed the semiconducting and quasi metallic characters of the salts.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Organic
Jiri Kaleta, Miroslav Dudic, Lucie Ludvikova, Alan Liska, Alexandr Zaykov, Igor Roncevic, Milan Masat, Lucie Bednarova, Paul I. Dron, Simon J. Teat, Josef Michl
Summary: Three symmetrically and three unsymmetrically substituted cibalackrot dyes have been synthesized and studied for their potential use in molecular electronics and singlet fission. Solution measurements and computational analysis revealed the molecular properties to be close to ideal for singlet fission. However, the crystal structures obtained through XRD showed competition from charge separation, intersystem crossing, and excimer formation. Calculations indicated the difficulty of changing the crystal packing in a desirable direction. Preparation of deuteriated versions of the dyes was also discussed to further investigate the mechanism of fast intersystem crossing.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Costanza Borghesi, Giacomo Tanzi Marlotti, Enric Canadell, Giacomo Giorgi, Riccardo Rurali
Summary: A density functional theory study was conducted to investigate the electronic structure of nanostructures based on hexagonal layers of LuI3. Both bulk and layered structures demonstrated large and indirect bandgaps. Various nanotubes with different chiralities were generated from these layers. The chirality-dependent nature of the optical gaps was rationalized through band folding arguments. The discovery of metastable armchair LuI3 nanotubes with dimerized iodine chains offers potential for the generation of neutral Lu2NI5N nanotubes with interesting magnetic behavior.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Iolanda Di Bernardo, Joan Ripoll-Sau, Jose Angel Silva-Guillen, Fabian Calleja, Cosme G. Ayani, Rodolfo Miranda, Enric Canadell, Manuela Garnica, Amadeo L. Vazquez L. de Parga
Summary: This study uses scanning tunneling microscopy (STM) to investigate MBE-grown monolayer (ML) TaTe2, and reports the first observation of the coexistence of 1H polymorphic phase and 1T phase, with their relative coverage controlled by adjusting synthesis parameters. Several superperiodic structures compatible with CDWs are observed on the 1T phase. The study provides theoretical insight into the stability of different phases, determined by the balance of Te-Ta and Te-Te interactions.
Article
Chemistry, Inorganic & Nuclear
Nataliya Plyuta, Thomas Cauchy, Miguel Julve, Narcis Avarvari
Summary: Two new luminescent ligands were successfully synthesized through Suzuki coupling reactions. DFT and TD-DFT calculations were performed to analyze the UV-visible and emission bands. The experimental results revealed the coordination modes and structural characteristics of the ligands with metal ions. The products showed strong luminescence properties in solution and the solid state, and magnetic studies indicated small antiferromagnetic interactions in some of the compounds.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Organic
Kristyna Jelinkova, Aneta Zavodna, Jiri Kaleta, Petr Janovsky, Filip Zatloukal, Marek Necas, Zdenka Pruckova, Lenka Dastychova, Michal Rouchal, Robert Vicha
Summary: Novel binding motifs suitable for the construction of multitopic molecular devices are needed in supramolecular chemistry. In this study, we prepared three model guests and investigated their binding properties towards cucurbit[6]uril (CB6)/7 and alpha-/beta-CD. The new binding motifs showed high selectivity and stability, indicating promising potential in the construction of multitopic supramolecular components.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Maxime Beau, Olivier Jeannin, Marc Fourmigue, Pascale Auban-Senzier, Claude Pasquier, Pere Alemany, Enric Canadell, Ie-Rang Jeon
Summary: Using a bis(selenomethyl)tetrathiafulvalene (TTF) derivative as a donor and chalcogen bonding (ChB) interactions, charge transfer (CT) salts with unique packing structures were achieved. Two polymorphs of 1:1 CT salts were obtained by reacting EDT-TTF(SeMe)(2) with 2,5-difluoro-7,7,8,8-tetracyanoquinodimethane (F(2)TCNQ). The unique packing structures resulted in different electrical properties, with the alpha-salt showing semiconducting behavior and the beta-salt exhibiting a two-step metal-to-insulator transition with a higher transition temperature than other CT salts.
Article
Materials Science, Multidisciplinary
Maurizio Mastropasqua Talamo, Thomas Cauchy, Flavia Pop, Francesco Zinna, Lorenzo Di Bari, Narcis Avarvari
Summary: In this work, the aggregation-enhanced emission (AEE) and circularly polarised light (CPL) emission of achiral and chiral DPPs appended with tetraarylethylene units have been studied. It was found that some chiral DPPs exhibited excellent emissive properties in the solid state by suppressing aggregation-caused quenching, while achiral DPPs showed classical ACQ behavior. Furthermore, the chiroptical properties of DPPs can be enhanced by introducing N-sec-phenethyl groups.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Khaled Youssef, Magali Allain, Thomas Cauchy, Frederic Gohier
Summary: 2-Bromo, 3-bromothiophene, 2,5-dibromothiophene, 3,4-dibromothiophene, and perbrominated thiophene were oxidized under different conditions to form thiophene S,S-dioxide. Depending on the substitution, sulfone was obtained when the hindered thiophene was used. However, monosubstituted thiophenes could not be transformed into sulfone due to the reactivity of the sulfoxide intermediate, which led to dimerization. The structures were confirmed through the obtaining of crystals. The oxidation of 3,4-dibromothiophene could either result in the formation of cycloadduct or the isolation of sulfone, which could further evolve into benzothiophene sulfone.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Carina Santos Hurtado, Guillaume Bastien, Igor Roncevic, Martin Dracinsky, Teddy Tortorici, Charles T. Rogers, Josef Michl, Jiri Kaleta
Summary: Dielectric spectroscopy was employed to calculate the barriers of rotation for surface-mounted fullerenes. A C-60 derivative with an anchoring group was synthesized to form a surface inclusion with TPP. Solid-state NMR analysis revealed different chemical environments for approximately 50% of the surface-mounted molecules, indicating two distinct insertion modes.
CHEMICAL COMMUNICATIONS
(2023)