The paper is written to pay a tribute to Prof. Alexander Leonidovich Ivanovskii, Head of the Quantum Chemistry and Spectroscopy Laboratory at the Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences (RAS), and is devoted to recalling the most significant landmarks in his scientific career. A broad-minded man of great erudition, A. L. Ivanovskii made invaluable contributions in the field of computational materials science — a new field of research covering computational modeling for properties of existing substances and for compounds yet to be synthesized, including nanostructured materials. Under his leadership, a group of young, talented researchers have grown to become specialists in the electronic structure simulation and computational modeling to predict the properties of solids, which formed a unique school of thought in the field of quantum chemistry and spectroscopy research in the Urals.

The publication activity dynamics of Prof. A. L. Ivanovskii has been examined and the bibliometric indices of his scientific work have been analyzed.

The presence in graphyne sheets of a variable amount of sp2 and sp1 carbon atoms suggests a high ability of these nanostructures for saturation. E.g., covalent binding of chlorine atoms would lead to sp3- and new sp2 hybridized carbon atoms, and the emergence of chlorgraphynes (chlorinated graphynes) with variable Cl/C stoichiometry may be expected. Here, employing DFT band structure calculations, a series of new graphyne derivatives — layered chlorgraphynes — is examined on example of α-graphyne. The possible formation path of chlorgraphynes as a set of consecutive free-radical additions of Cl atoms is established. From examples of a few representative compounds, the trends in the structural and electronic properties are discussed, depending on their stoichiometry.

Modern nickel-based superalloys contain high concentrations of rhenium that allows the improvement of their creep strength. The high levels of rhenium, however, results in the formation of topologically close-packed phases (TCP) which have a negative influence on its properties. The addition of ruthenium was found to reduce the precipitation of nano-sized TCP phases, but the reasons have not been established. In this paper, by using an ab-initio approach, we studied the effect of rhenium and ruthenium on the structural properties of Ni matrix as well as the TCP phases. We demonstrate that Cr, Mo and W are the most effective additions to provoke the formation of TCP phases, whereas ruthenium has a destabilizing effect.

The geometry optimization of the neutral molecules An@C60 (An = Th – Md) was carried out using the DFT based Dmol3 method. In order to perform calculations for these complexes’ electronic structures, the fully relativistic discrete variational method (RDV) was used. Two types of stable position of metal atom inside the C60 cage were obtained. The most stable non-central positions are favored over the position of actinide in the fullerene center for all An@C60 complexes. Systems containing light actinides have considerable energetic stability, which is noticeably greater than that of corresponding exohedral and “networked” complexes. The 5f-orbitals’ contribution to chemical bonding was found to be noticeably less than that of the 6d-states, even for the complexes at the beginning of An@C60 row. The effective charges on the actinide atoms were calculated using integral scheme incorporated in RDV and Hirshfeld procedure of DMol3 code.

The first-principle spin-resolved GGA and GGA+U calculations for the electronic band structure of the boron-doped TiO2 with anatase structure have been performed. The locations of boron atoms in the interstitial and oxygen position have been studied. We have found two interstitial positions: a stable one with three neighboring oxygen atoms, and a metastable one in the center of the flattened tetrahedron of oxygen atoms. The boron location in interstitial position is energetically more favorable than the location inside the oxygen position. In accordance with experiments, the GGA+U approach produces spin-polarized solutions for interstitial boron positions, whereas the GGA approach fails to produce a spin-polarized solution.

The present review provides an overview of the transition metal dichalcogenides discovered newly at the level of two dimensions. A special emphasis is given to the electronic structure of semiconducting representatives of this family, which can depend on many factors like thickness, environment, mechanical strain and structural imperfections of the layers. Both calculations and experimental data available to date on example of MoS2 compound evidence that, semiconducting dichalcogenide layers could become successful counterparts of graphene and nanosilicon as the materials of flexible nanoelectronics. However, current technologies for the fabrication of single mono- and multilayers of transition metal dichalcogenides still do not offer a large-scale and cost-effective product with the tuned quality to reveal all abilities predicted for these nanostructures.

The electronic structure of the recently suggested cubic ordered phase Ti₅O_{5(cub.) of titanium monoxide has been studied by means of accurate first-principles calculations within the density functional theory with pseudo-potential approach based on the plane wave basis. It was found that Ti5O5(cub.) is the only phase of titanium monoxide without p-d gap in the occupied states region. In this sense, calculated DOS’s of the cubic modification is closer to the experimental electronic spectrum of the ordered titanium monoxide than that of the well studied ordered monoclinic modification Ti5O5(mon.). The enthalpy of formation of Ti5O5(cub.) is higher than the enthalpy of Ti5O5(mon.) but is less than that of the disordered cubic phase TiO1.0.}

The attempt to consider the influence of particle solvation of dissolved substances on the nucleation and growth of crystals during crystallization from solutions in classical thermodynamic theory of nucleation has been undertaken. A number of interesting relations between the activation energies of nucleation and of crystal growth are obtained. Comparison to the published literature data is carried out.

Quasi-one-dimensional (1–D) solid solutions Ti_{1−xMxO2−x/2 (M(III)=Fe(III), Ce(III), Er(III), Tb(III), Eu(III), Nd(III), Sm(III), 0 < x ≤ 0.1) with the anatase structure have been synthesized by heating glycolate Ti1−xMx(OCH2CH2O)2−x/2 in air at a temperature above 450} ^◦_{C. A method was proposed for the production of iron-and carbon-doped titanium dioxide with the anatase structure Ti1−xFexO(2−x/2)−yCy and of composites based thereon containing an excessive carbon content. It was shown that the oxide solid solutions exhibit photocatalytic activity in the hydroquinone photooxidation reaction during irradiation in the ultraviolet spectrum. A correlation was established between the hydroquinone oxidation rate and the concentration of the substituting ions ‘M’ in the catalyst. In the framework of the theory of ion-covalent binary solid solutions, a correlation was found between the energy of the photocatalytic reaction and the estimated mixing enthalpy of binary solid solutions formation.}

Nanostructured solid solutions of the composition Zn_{1−xFexO (0 6 x 6 0.075) with tubular aggregate morphology, synthesized by the precursor method, were subjected to thermobaric treatment at P = 5 GPa and T = 600–700}^◦_{C. Using the samples with x = 0.05 as an example, it was shown that the application of pressure leads to morphology variation, reduction of structural parameters and to an increase in ferromagnetism.}

The products of thermobaric treatment (P = 6 GPa; T = 1800 ^◦C) of mechanical mixtures of nanosized rhenium powder and sibunit have been studied. The formation of high-temperature phases with composition Re₂C has been revealed.

Cadmium sulfide nanoparticles (NPs) coupled to zinc oxide nanorods (NRs) were synthesized in a two step deposition process at relatively low temperatures. The ZnO NRs were grown using solvothermal method, followed by the deposition of CdS NPs at 50 ^◦C using in-situ and ex-situ synthesis from aqueous solutions. The samples were characterized by X-ray diffraction, scanning electron microscopy, and optical absorption. When the ZnO NRs are coated by the CdS NPs, the optical absorption is enhanced and band edge is shifted towards visible region as compared with ZnO NRs. Photocatalytic activity of the synthesized ZnO NRs / CdS NPs composites in the photooxidation of hydroquinone C₆H₄(OH)_{2 in aqueous solution is closely connected with the coupling route.}

Directed synthesis of fluorine- and silicon-containing apatites was carried out. The limiting degrees of substitution of silicate groups for phosphate groups were proposed. The physico-chemical properties of the produced materials were investigated.

The adsorption of nitrogen onto the surface of lanthanum-doped ultrafine aluminum (UFA) powder was studied before and after aqueous oxidation under relative adsorbate (Pa/Po) pressures from 0 to 1 using low-temperature nitrogen adsorption method in a volumetric static vacuum facility. The adsorption isotherms are considered for their compliance with the isotherms in the classification of S. Brunauer, L. Deming, U. Deming and E. Teller. The obtained results confirm that treatment of REM-containing powders with water leads already at room temperature to the formation of new phases and affects their morphology. It is shown that a large role in the properties of watertreated powders belongs to the nanopores formed between crystallites on the surface of particles in the process of oxidation with water and during subsequent thermal dehydration. The adsorption properties of Al – 3% La sample were examined by the following methods: analysis of adsorption-desorption isotherms of vapors (statistical volumetric method) based on nitrogen adsorption at 78 K, electron microscopic technique, and X-ray analysis. The specific surface area and porosity of the powders were calculated.

The state of intermetallic compounds Al₃Sc, Al₃Zr, Al₃Hf and slag shots introduced by high-temperature exchange reactions of corresponding fluoride-chloride salts with liquid aluminum has been studied. The particle size and segregation direction during centrifugation and filtration of melt have been examined by microscopy and local X-ray analysis methods. The dispersoids formed during decomposition of solid solution are strong phase reinforcers.