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One nickel too many: A distorted HoCoGa5-type structure motif and topological heteroclusters in a ternary Ti2-xNi3Ga9 intermetallic
Journal of Solid State Chemistry. 2025. Vol. 345. Article 125223.
Lukacheva S., Zakharova E., Makhaneva A., Nesterenko S., Kazakov S., Konstantin A. Lyssenko, Kuznetsov A.
A new gallium-rich intermetallic Ti2-xNi3Ga9 was synthesized by high-temperature techniques as bulk samples and single crystals. The composition and structure of the compound were established by a combination of single-crystal and powder X-ray analysis and energy-dispersive X-ray spectroscopy. The obtained intermetallic compound crystallizes in its own structure type and has a narrow homogeneous region of x∼0.3-0. The topological relationship between Ti2-xNi3Ga9 and HoCoGa5-type structure was established. DFT calculations on the electronic structure of Ti2-xNi3Ga9 confirm metallic nature of the compound, while bonding analysis results favor the bonding scheme in Ti2-xNi3Ga9 as compared to its HoCoGa5-type hypothetical analogu
Makarov D. M., Kalikin N., Fashchevsky K. A. et al., Electrochimica Acta 2026 Vol. 579 Article 150159
Machine learning (ML) has become a powerful tool for accelerating the development of carbon-based supercapacitors;
however, most published models assume that a single predictive framework can describe both conventional
porous carbons and hybrid carbon electrodes. Here, we test this assumption using a comprehensive
benchmark dataset and an extended literature-curated dataset enriched with synthesis- and electrolyte-related
descriptors. Three ML algorithms ...
Added: October 13, 2026
Shi R., Yu Y., Chibisov A., International Journal of Hydrogen Energy 2025 Vol. 107 P. 52–62
Cyanide containing wastewater can cause livestock death and reduce agricultural production and electrochemical reduction of cyanide (CNRR) is a promising way to eliminate its harm and turn waste into valuable products. However, the reaction mechanism and function of electrocatalysts for CNRR have not been fully understood yet. Herein we identify a two-dimensional (2D) conductive copper-organic ...
Added: October 11, 2026
Zhukov A., Chen F., Zeng Y. et al., Nanoscale 2026 Vol. 18 No. 36 P. 19223–19253
Colloidal semiconductor nanocrystals have emerged as promising materials for next-generation light-emitting diodes (LEDs) owing to their solution processability, tunable emission wavelengths, narrow emission linewidths, and high photoluminescence quantum yields. Among them, anisotropic nanocrystals, including one-dimensional nanorods (NRs) and two-dimensional nanoplatelets (NPLs), offer additional opportunities for controlling transition dipole moment orientation and light out-coupling efficiency. These ...
Added: October 2, 2026
Мальцева В. Е., Ananyev I., Milevskii N. et al., Molecular Systems Design and Engineering 2026 Vol. 11 No. 7 P. 691–704
The use of hydrophobic deep eutectic solvents (DESs) as extractants for metal ion separation is largely due to the ease of their preparation and the possibility of modifying them depending on the composition of the metal mixture to be separated. However, the most common approach to DES modification involves the replacement of the extractant, while ...
Added: October 2, 2026
Мальцева В. Е., Ananyev I., Golubev A. V. et al., Russian Journal of Inorganic Chemistry 2026 Vol. 71 P. 724–736
Two voluminous polymer silver(I) salts of perchlorinated dodecoborate clusters, {[(Me2CO)Ag(μ-Me2CO)2Ag(Me2CO)][μ-B12Cl12]}n (1) and {[DMFAg(μ-DMF)2AgDMF][μ-B12Cl12]}n (2) were synthesized. The 35Cl nuclear quadrupole resonance (NQR) spectroscopy supplemented with the X-ray diffraction data was applied for identifying and analyzing noncovalent interactions Cl···X in these salts. Whereas in X-ray diffraction, noncovalent interactions are associated with the presence of the shortened ...
Added: October 2, 2026
Мальцева В. Е., Rozhkov A., Ananyev I. et al., Inorganic Chemistry 2026 Vol. 65 No. 22 P. 12484–12496
Despite the well-established importance of chalcogen bonding in crystal engineering and supramolecular chemistry, experimental charge density data for TeII-centered chalcogen bonds have remained entirely absent, leaving the electronic nature of these interactions uncharacterized at the level of directly measured electron density. Here, we report the first high-resolution X-ray diffraction (HRXRD) study of TeII-centered chalcogen bonds, ...
Added: October 2, 2026
Ostovari Moghaddam A., Mehrabi-Kalajahi S., Solizoda I. A. et al., Metals and Materials International 2026 P. 1–9
Off-stoichiometric boron-doped chemically complex intermetallic alloys (CCIMAs) have recently emerged as a new avenue for overcoming the low temperature brittleness of ordered superlattices. However, their behavior at high temperatures remains unexplored. In this study, a novel (Ni39.6Co29.3Cr10Al15.8Ta3.3Nb2)98.5B1.5 CCIMA was prepared and its oxidation resistance over a wide temperature range (500 °C–950 °C) was studied. The ...
Added: October 1, 2026
Kashpurovich I., Oleynichenko A., Stegailov V., Supercomputing Frontiers and Innovations 2026 Vol. 13 No. 1 P. 52–73
We report a high-performance implementation of the resolution-of-the-identity Hartree–Fock method that fully exploits the permutational symmetry of three-center electron repulsion integrals (ERI). The present implementation adopts a hybrid MPI+OpenMP parallelization strategy. Two different algorithmic approaches (with and without the pre-transformation of ERIs) are compared. A custom data layout introduced previously is employed. Designed to efficiently ...
Added: September 28, 2026
Li Y., Han J., Zaman N. et al., ACS Applied Materials & Interfaces 2026 Vol. 18 No. 39 P. 54241–54251
The development of lead sulfide (PbS) quantum dot (QD) photodetectors for short-wave infrared (SWIR) applications has been fundamentally limited by the thermodynamic instability of large PbS QD facets, which leads to aggregation and epitaxial fusion. In this work, robust thermodynamic stabilization was achieved by introducing methylammonium chloride (MACl) in PbS QD surface passivation, as validated ...
Added: September 26, 2026
Sarkar R., Sarkar S., Pramanik A. et al., RSC advances 2016 Vol. 6 No. 89 P. 86494–86501
Nanocrystals play an important role in various fields of technology, especially in catalysis, optoelectronics, bio-diagnostics, magnetic sensing, etc. These materials are more demanding as their optoelectronic properties can be fine-tuned by external doping and also by varying the dopant composition. Herein, we take the advantages of SCC-DFTB methods and investigate the effects of substitution of Se by ...
Added: November 19, 2025
S.V. Eremeev, Ferrari L., Sheverdyaeva P. M. et al., Physica B: Condensed Matter 2025 Vol. 719 Article 417913
Antimonene, the two-dimensional phase of antimony, appears in two distinct allotropes when epitaxially grown on Bi2Se3: the puckered asymmetric washboard (alpha) and buckled honeycomb (beta) bilayer structures. As-deposited antimony films exhibit varying proportions of single alpha and beta structures. We identify the conditions necessary for ordered, pure-phase growth of single to triple beta-antimonene bilayers. Additionally, ...
Added: November 16, 2025
Flammini R., Hogan C., Colonna S. et al., Applied Physics Reviews 2025 Vol. 12 No. 1 Article 011336
Antimonene, the two-dimensional phase of antimony, appears in two distinct allotropes when epitaxially grown on Bi2Se3: the puckered asymmetric washboard (alpha) and buckled honeycomb (beta) bilayer structures. As-deposited antimony films exhibit varying proportions of single alpha and beta structures. We identify the conditions necessary for ordered, pure-phase growth of single to triple beta-antimonene bilayers. Additionally, ...
Added: September 6, 2025
Bykov A., Temnikov F., Korshunov A. et al., Physical Review B (США) 2024 Vol. 110 No. 21 Article 214439
Ultrahigh magnetic field up to 300 T obtained by explosive flux compression has been applied to study the interplay of two qualitatively different magnetic subsystems in Gd2BaNiO5, i.e., the S = 1 nickel chain system with the spin-singlet gapped ground state and S = 7/2 gadolinium system forming a distorted triangular lattice, which orders at ...
Added: January 3, 2025
Ahmad Ostovari Moghaddam, Fereidonnejad R., Moaddeli M. et al., Computational Materials Science 2025 Vol. 247 Article 113534
The second nearest-neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials were developed for Zr-X (X = Co, Fe, Ni) binary alloys. The structural, mechanical and thermodynamic properties of various stable and metastable phases in Zr-Co, Zr-Fe and Zr-Ni binary systems were calculated by molecular dynamic (MD) simulation using the developed 2NN-MEAM potentials. The results obtained by ...
Added: November 12, 2024
Дюканов П. А., Kozhukhov M., Popov D. et al., Успехи прикладной физики 2024 Т. 12 № 4 С. 334–342
The paper considers options for the design of an n-channel junction-gate field-effect transistor, integrated into a high-voltage complementary bipolar technological process with isolation by a reverse-biased p-n junction. Criteria for the selection of transistor models according to electrophysical parameters are formulated. Taking into account the criteria, the instrument-technological modeling on bulk silicon substrates was carried ...
Added: September 12, 2024
Mikhail Yu. Romashikhin, , in: Proceedings 2024 International Russian Smart Industry Conference (SmartIndustryCon), 25-29 March 2024.: Sochi: IEEE, 2024. P. 104–108.
This article describes the implementation of regular topologies for networks-on-chip. The complexity of network development and its main parameters depend on the choice of topology. The rationale for the influence of topology on network bandwidth is given. Software that automates the generation of configuration files (bitstream) for the implementation of networks-on-chip with different topologies and ...
Added: May 13, 2024
Mankaev B., Serova V., Syroeshkin M. et al., European Journal of Inorganic Chemistry 2023 Vol. 26 No. 11 Article e202200690
A series of novel tetrylenes based on three 2,6-bis(2-hydroxyphenyl)pyridines has been obtained by the reaction of Lappert’s tetrylenes E[N(SiMe3)2]2 (E=Ge, Sn) with corresponding tridentate pyridine-linked phenol-based ligands. It was found that the structure of the ligand and the size of the atom of the group 14 element drastically affect the structure of the reaction product. ...
Added: February 14, 2024
Pankov R., Prima D., Kostyukovich A. et al., Dalton Transactions 2023 Vol. 52 No. 13 P. 4122–4135
Pd/NHC complexes (NHCs – N-heterocyclic carbenes) with electron-withdrawing halogen groups were prepared by developing an optimized synthetic procedure to access imidazolium salts and the corresponding metal complexes. Structural X-ray analysis and computational studies have been carried out to evaluate the effect of halogen and CF3 substituents on the Pd–NHC bond and have provided insight into ...
Added: February 14, 2024
Astakhov A., Chernenko A., Kutyrev V. et al., Inorganic Chemistry Frontiers 2023 Vol. 10 No. 1 P. 218–239
C-Amino-1,2,4-triazoles are challenging polynitrogen substrates for metal-catalyzed arylation due to their multidentate character, enhanced coordinating ability and decreased nucleophilicity of the amino group. In the present study, the Buchwald–Hartwig cross-coupling of diverse 3(5)-amino-1,2,4-triazoles with aryl chlorides and bromides delivering (hetero)arylamino-1,2,4-triazoles in good-to-excellent yields under Pd/NHC catalysis was developed. The use of Pd complexes with bulky ...
Added: February 14, 2024
Yartys V., Berezovets V., Vajeeston P. et al., Acta Materialia 2023 Vol. 244 Article 118549
Understanding an interrelation between the structure, chemical composition and hydrogenation properties of intermetallic hydrides is crucial for the improvement of their hydrogen storage performance. Ability to form the hydrides and to tune the thermodynamics and kinetics of their interaction with hydrogen is related to their chemical composition. Some features of the metal–hydrogen interactions remain however ...
Added: February 13, 2024
Babushkina A., Mikhaylov V., Novikov A. et al., Chemistry Of Heterocyclic Compounds 2022 Vol. 58 No. 8 P. 432–437
The Richter cyclization was used for the synthesis of 6-halo-3-(hydroxymethyl)cinnolin-4(1H)-ones. X-ray analysis revealed that these compounds exist as dimers in their crystal state, wherein two molecules are linked by intermolecular double and bifurcated hydrogen bonds that can explain their low solubility. Theoretical study of bifurcated hydrogen bonds responsible for the dimerization was carried out by ...
Added: February 8, 2024
Krenke A., Sandlerskiy R., Baibar A. et al., Известия РАН. Серия биологическая 2023 № 7 С. 93–108
A brief review of the main models for emergence of boundaries and, in a particular case, integrity, arising from the theory of nonlinear volumetric systems. Based on the fundamental value of Kotelnikov’s reference and, accordingly, the general theory of awareness about identifying a characteristic border feature, as frequency of sampling functions in incidence along with ...
Added: December 9, 2023
Gogoleva N., Zorina-Tikhonova E., Khapaeva P. et al., Journal of Molecular Structure 2022 Vol. 1256 Article 132532
A series of cobalt(II) and cadmium(II) compounds comprising dimethylmalonate anions combined with potassium and barium ions have been synthesized. The compounds obtained are coordination polymers with 3D structure (1) or 2D structure (2–4). It has been shown that, depending on the nature of heterometals, the type of coordination of dimethylmalonic acid by d-metal atoms changes: from ...
Added: January 24, 2023
Makhaneva A., Zakharova E., Nesterenko S. et al., Dalton Transactions 2022 Vol. 51 No. 48 P. 18583–18592
Three quaternary phosphide platinides, Ca2Pt7AlP3.00(4), Ca2Pt7TiP3.24(4), and Ca2Pt7ZnP2.78(2), were synthesized by a high-temperature technique using lead as a flux. According to the single-crystal diffraction data, they are isotypic and crystallize in the tetragonal space group I4/mmm with Z = 2 (Ca2Pt7AlP3.00(4): a = 3.9893(6) Å, c = 26.832(5) Å; Ca2Pt7TiP3.24(4): a = 3.99610(10) Å, c = 26.9074(17) Å; Ca2Pt7ZnP2.78(2): a = 4.0020(2) Å, c = 26.5549(17) Å) and thus represent first ...
Added: January 23, 2023