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Synthesis and crystal growth of novel layered bismuthides ATM2Bi2 (A=K, Rb, Cs; TM=Zn, Cd), electron-deficient compounds with the ThCr2Si2 structure
Zeitschrift für anorganische und allgemeine Chemie. 2023. Vol. 649. No. 6-7. Article e202200298.
Shilov A. I., Pervakov K. S., KonstantinA. Lyssenko, Vlasenko V. A., Efremov D. V., Aswartham S., Simonov S. V., Morozov I. V., Shevelkov A. V.
We report crystal growth and characterization of 4 new ternary layered bismuthides with compositions KZn2Bi2 (I), RbZn2Bi2 (II), RbCd2Bi2 (III), and CsCd2Bi2 (IV) that belong to the vast 122 family of compounds. Single crystals were grown by self-flux technique and characterized by a combination of powder X-ray diffraction, scanning electron microscopy, energy-dispersive X-ray spectroscopy, and single crystal X-ray diffraction. All new compounds crystallize in the layered ThCr2Si2 structure type and exhibit the plate-like morphology with weak bonding between layers. A significant structural difference between ACd2Bi2 and AZn2Bi2 is found and discussed.
Mazur D., Brandyshev P., Doronin S. V. et al., Electrochimica Acta 2026 Vol. 577 Article 149729
The electric double layer (EDL) at a single-crystal metal surface is controlled not only by the electrolyte composition and the electrode potential, but also by the atomic structure of the surface itself. This makes the Ag(hkl)/NaF interface a stringent test for continuum theories of the EDL. In the third part of our series, we examine ...
Added: August 20, 2026
Budkov Y., Kalikin N., Journal of Chemical Physics 2026 Vol. 165 Article 064506
A self-consistent statistical-mechanical theory of the Hall effect in electrolyte solutions is developed by extending the self-consistent Debye–Hückel–Onsager (SCDHO) framework to crossed electric and magnetic fields. The theory incorporates non-local ionic charge distributions via Slater-type form factors, regularizing the Coulomb interaction at short range, and accounts for dielectric friction through ion-specific coefficients, employing experimental values ...
Added: August 12, 2026
Novikov A., New Journal of Chemistry 2026 Vol. 50 P. 13931–13957
The rational design of coinage metal nanocarriers requires a mechanistic understanding of metal-drug binding and predictive descriptors that translate molecular interactions into design rules. Using DFT (B3LYP-D3BJ/def2-TZVP, SMD water), we systematically investigated the binding of 5-fluorouracil (5-FU) and levodopa (l-DOPA) to neutral and cationic homo- and heteronuclear dimers of Au, Ag, and Cu (Au2, Ag2, ...
Added: August 12, 2026
Voropaeva D., S. Novikova, I. Stenina et al., Solid State Ionics 2026 Vol. 445 Article 117288
Composite gel polymer electrolytes based on a perfluorinated sulfonic acid cation-exchange MF-4SC membrane
containing surface-sulfonated nanoparticles of aluminum oxide, cerium (IV) oxide, and titanium oxide (sAl2O3,
sCeO2, and sTiO2, respectively) were prepared by casting from a dispersion in N,N-dimethylformamide and
plasticized with a 1,3-dioxolane/1,2-dimethoxyethane mixture. The influence of the filler nature on ionic conductivity,
solvent uptake, activation energy, lithium ...
Added: July 30, 2026
Korogod D., Shapeev A., Ivan S. Novikov, Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 2 Article 024104
We present two models with explicit long-range electrostatics in the form of Coulomb interactions. Both models include point charges depending on their local atomic environments, and the second model also conserves a total charge of an atomic system. We combine the proposed long-range models with the local moment tensor potential (MTP) and demonstrate that they ...
Added: July 22, 2026
Moshkina E., Molokeev M., Zolotov A. et al., Journal of Alloys and Compounds 2026 Vol. 1077 Article 189412
A wide series of substitutions in a subsystem of small radii cations M = Al, Cr, Fe, Ga, Sc is possible in rare-earth borates ReM3(BO3)4 with the huntite structure. However, the existence of these compounds where M = Mn still raises doubts. The study presents a synthetic approach developed in the framework of the flux method allowing for the required ...
Added: June 29, 2026
Schneider M., Zaripov D., Dokin R. et al., Journal of Chemical Theory and Computation 2026 Vol. 22 No. 9 P. 4405–4414
Density functional theory (DFT) is the workhorse of modern reactions and materials modeling. While the exact functional remains unknown, many approximations to it have been constructed either by hand-crafting functional forms to satisfy exact constraints or by machine learning. In this work, we show how both of these approaches can be fused to build both ...
Added: June 26, 2026
Laurinavichyute V., Levin E. E., Mironkova A. A. et al., Surfaces and Interfaces 2026 Vol. 81 Article 108389
In this work we characterize mixed Mo-W acidic deposition solutions with Mo content ranging from 0 to 100 mol.% by Raman and UV–Vis spectroscopy. The obtained distribution diagram of mixed isopolyanions allows one to explain the observed change in film deposition rate with increase in Mo content. It was found that the initial decrease in ...
Added: June 24, 2026
Filippova A. V., Yurchenko N. Y., Smirnov S. A. et al., Journal of Alloys and Compounds 2026 No. 1074 Article 189162
This study investigates the effects of post-processing heat treatment at 300–500 °C on the microstructure, hardness, and tensile properties of laser powder bed fusion (PBF-LB) processed Al-bronze processed with energy densities (ED) in the range of 125–938 J/mm3. In the as-printed state, sharp needle-like α + β′ laths form at lower ED whereas with increasing ED, the β′ ...
Added: June 12, 2026
Obijiofor O., Novikov A., New Journal of Chemistry 2026 Vol. 50 No. 23 P. 9749–9768
Rational design of gold-based nanocarriers for neurotherapeutics requires atomic-scale understanding of drug-material interactions. Density functional theory calculations were performed to investigate levodopa (L-DOPA) adsorption on small gold clusters (Au2–Au4) with cationic, neutral, and anionic charges, with additional validation on a larger Au10 cluster using multiple low-energy isomers. Binding free energies (ΔGbind), charge transfer, and electronic descriptors ...
Added: June 3, 2026
Das A., Saikia J., Maji N. et al., ChemNanoMat 2026 Vol. 12 No. 5 Article e202500733
Developing efficient photoactive materials from bio-derived resources is vital yet challenging for achieving effective water splitting performance. In this work, nano carbon dots (CDs) of zero-dimensional (0D) were synthesized from papaya peel through a simple and eco-friendly process and subsequently anchored onto the two-dimensional (2D) layered structure of graphitic carbon nitride (g-C3N4, GCN) at various ...
Added: June 2, 2026
Wary R. R., Mahato B., Sharma N. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 5099–5107
Development of heterojunction materials is an efficient approach for enhancing photocatalytic and photoelectrochemical processes. We develop a ZnO/CuO heterojunction via Cu doping into a ZnO matrix. Structural characterization confirmed that Cu was effectively incorporated into ZnO without any structural changes. The improved optical properties and reduced charge carrier recombination of the doped samples were confirmed ...
Added: June 2, 2026
Ostovari Moghaddam A., Mehrabi-Kalajahi S., Hossein Vasigh S. A. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 13 P. 3978–3985
Water electrolysis is a key technology for sustainable energy conversion and hydrogen generation. Recently, high-entropy oxides (HEOs) have emerged as promising materials because they allow tuning of structural, electronic, and catalytic properties in multifunctional systems. Here, we report the synthesis of a multicomponent La(FeCoCuTiNiMnMgSnZn)O3 perovskite, and its hybridization with reduced graphene oxide (rGO) to form a ...
Added: June 1, 2026
Chowdhury U., Mondal S., Dey S. et al., Journal of the american chemical society 2026 Vol. 148 No. 23 P. 24538–24550
Covalent functionalization offers a versatile platform to engineer carbon nanotube properties for optoelectronics applications. We demonstrate by atomistic quantum dynamics simulation that covalent functionalization can renormalize the CNT band gap, split the degenerate CNT band edge states, and strongly influence charge carrier separation and recombination dynamics. Open-ring CNT functionalization (O-CNT) largely retains the π-conjugation, whereas ...
Added: June 1, 2026
Jiménez-Grávalos F., Alexander S. Novikov, Pendás Á. M., Communications in Computational Chemistry 2026 Vol. 8 No. 2 P. 203–210
Chalcogen bonds (ChBs) are often interpreted as 𝜎-hole driven electrostatic interactions between a chalcogen atom and a Lewis base, yet their covalent character remains under active discussion. Here, we present a real-space, reference-free study of prototypical X2Ch···X– complexes (X = F, Cl; Ch = O, S) using the Interacting Quantum Atoms (IQA) energy decomposition within ...
Added: May 27, 2026
Uskov F., Korobkov S., Birin K. P. et al., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 474 Article 116936
Oxidation of sulfides by singlet oxygen has been extensively studied, yet the structure-photoactivity relationship of these photosensitizers remains underinvestigated. In the present work the photocatalytic performance of a set of functionalized palladium(II) porphyrinates was comprehensively investigated in the photocatalytic oxidation of sulfides to reveal mutual influence of structural peculiarities onto the photosensitizing properties. The photophysical ...
Added: May 27, 2026
Mezentsev I., Dudarova N., Druzina A. et al., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 479 Article 117316
Novel cobalt bis(dicarbollide) based terminal alkynes with charge-compensated group in a spacer were synthesized by the nucleophilic ring-opening reactions of cyclic oxonium derivatives of cobalt bis(dicarbollide) with N,N-dimethylbut-3-yn-1-amine. A series of zwitterionic conjugates of cobalt bis(dicarbollide) with BODIPY were synthesized using the copper(I)-catalyzed azide-alkyne cycloaddition reaction. The absorption-emission spectra of the synthesized fluorescent conjugates of cobalt ...
Added: May 27, 2026
Муравьев Н. В., Fershtat L., Далингер И. Л. et al., Crystal Growth & Design 2022 Vol. 22 No. 12 P. 7349–7362
Cocrystal design is an important and well-developed approach in the pharmaceutical industry. Energetic materials can be thought of as unique and challenging objects for cocrystal engineering since abundant explosophoric functionalities prevent exploiting common supramolecular synthons. Screening of cocrystal formation using thermal analysis methods is investigated. A few approaches from the literature are combined in a ...
Added: November 2, 2022
Joás Grossi, Pisarev V., Journal of Physics: Condensed Matter 2022 Vol. 35 No. 1 Article 015401
In this work we use the two-temperature model coupled to molecular dynamics with sinks at the boundaries of the electronic subsystem to study crystal-growth rate in a quasi one-dimensional W crystal into a supercooled melt. The possibility of varying the extension of the electronic grid along with the sinks allows a more realistic description of ...
Added: November 1, 2022
Mikhailenko M., Salavat S. Khasanov, Shestakov A. et al., Chemistry - A European Journal 2022 Vol. 28 No. 10 Article e202104165
Hexaazatrianthracene (HATA) and hexaazatriphenylenehexacarbonitrile {HAT(CN)6} are reduced by metallic iron in the presence of crystal violet (CV+)(Cl−). Anionic ligands are produced, which simultaneously coordinate three FeIICl2 to form (CV+)2{HATA ⋅ (FeIICl2)3}2− ⋅ 3 C6H4Cl2 (1) and (CV+)3{HAT(CN)6. (FeIICl2)3}3− ⋅ 0.5CVCl ⋅ 2.5 C6H4Cl2 (2). High-spin (S=2) FeII atoms in both structures are arranged in equilateral triangles at a distance of 7 Å. An antiferromagnetic exchange is ...
Added: October 22, 2022
Konarev D., Salavat S. Khasano, Mikhailenko M. et al., European Journal of Inorganic Chemistry 2021 Vol. 2021 No. 1 P. 86–92
New methods to prepare anionic HATNA coordination complexes from iron metal or iron carbonyls yielded (CV+)2{HATNA(FeIICl2)3}2− ⋅ 3.5C6H4Cl2, where CV+ is the crystal violet cation. The FeII atoms have a high S=2 spin state and form equilateral triangles. The exchange interaction constant between high-spin FeII is J=−4.6 cm−1 indicating antiferromagnetic coupling of spins as well as a rather ...
Added: October 22, 2022
Faraonov M., Romanenko N., Mikhailenko M. et al., New Journal of Chemistry 2021 Vol. 45 P. 13599–13607
Reduction of organic dye trans-perinone (its abbreviation is perinone) in different experimental conditions allows us to obtain and characterize radical anion {cryptand(K+)}[perinone˙−] (1) and dianion {PPN+}2[perinone2−]·2C6H4Cl2 (2) salts of this dye. The salts have layered structures. Perinone˙− radical anions form π–π stacked dimers in 1 with an effective interaction between them, whereas perinone2− dianions are ...
Added: October 21, 2022
Faraonov M., Mikhailenko M., Romanenko N. et al., Dyes and Pigments 2022 Vol. 201 Article 110183
Vanadyl phthalocyanine {VIVO(Pc2−)}0 was reduced by decamethylchromocene or decamethylcobaltocene (Cp*2MII), and the crystals of the complexes were precipitated by n-hexane. Reduction of this phthalocyanine is centered on the macrocycle providing the formation of the {VIVO(Pc•3−)}− anions containing two paramagnetic VIV and Pc•3− centers with an S = 1/2 spin state. These paramagnetic anions coexist in (Cp*2Cr+){VIVO(Pc•3−)}−·3C6H4Cl2 (1) ...
Added: October 21, 2022
Nazarov D., Andronov M., Aleksey V. Kuzmin et al., Dalton Transactions 2021 Vol. 50 No. 43 P. 15620–15632
The reduction of metal(II) tetraphenylporphyrins, where metal(II) is copper, nickel or iron, has been performed in toluene solution in the presence of a cryptand. Cesium anthracenide was used as a reductant. Crystalline salts {cryptand(Cs+)}2{CuII(TPP4−)}2− (1) and {cryptand(Cs+)}{NiI(TPP2−)}−·C6H5CH3 (2) have been obtained. The two-electron reduction of {CuII(TPP2−)}0 is centered on the macrocycle allowing one to study ...
Added: October 20, 2022