PhC-2014

E.A. Belenkov, M.I. Tingaev

Abstract: In this paper research of carbon compounds is connected, which can be obtained as a result of partial cross-linking of graphene layers L₄₋₈ . It is established that after cross-linking and geometry optimization of graphene layers L₄₋₈ only diamond-like phase or the original graphene layers L₄₋₈ can be obtained.
Keywords: carbon, diamond, graphene, crystalline structure

V.V. Grebeshkov, V.M. Smolyakov

Abstract: To investigate the quantitative correlation «structure of 132 alkynes C₂H₂−C₉H₁₆ – property», topological indexes χ Randich and ∆i³ were used. Then using the two-parameter functions, quantitative correlation «structure of alkynes – property» are investigated According to the obtained formulas, numerical calculations of the heats of vaporization were found for alkynes L_HTK C₂H₂−C₉H₁₆ at normal boiling point not studied experimentally.
Keywords: topological index, alkynes, heat of vaporization, correlations «TI-alkyne property»

E.N. Gribanov, O.I. Markov, Yu..V. Khripunov

Abstract: In this paper results of calculations by quantum-chemical methods of structure and power parameters of nanoclusters of bismuth-antimony Bi₈ , Bi₇Sb₁ , Bi₆Sb₂ , Bi₅Sb₃ , Bi₄Sb₄ . Bi₃Sb₅ , Bi₂Sb₆ , Bi₁Sb₇ , Sb₈ are presented.
Keywords: cluster, bismuth, antimony semiconductor – semimetal transition

E.A. Dikusar, V.M. Zelenkovskii, A.L. Pushkarchuk, V.I. Potkin, D.A. Rudakov, S.J. Kilin, A.G. Soldatov, S.A. Kuten, A.N. Khmialeuski, L.F. Babicheu

Abstract: In this work a simulation was performed of the electronic structure and geometry of endohedral containing indium derivatives of Buckminster fullerene C₆₀ and C₇₀ and monoester – a heterocyclic carboxylic acid derivative.
Keywords: electronic structure simulation, endohedral containing Indium derivatives of Buckminster fullerene, agents that destroy a tumor

M.V. Knat'ko, M.M. Lapushkin

Abstract: The coadsorption of potassium and oxygen on W (100) by the threshold photoemission spectroscopy was studied. It is shown that coadsorption of potassium and oxygen on the W (100) leads to the formation a dielectric layer with a possible stoichiometry K₂O₂ .
Keywords: threshold photoemission spectroscopy, adsorption, surface states, metal oxides

A.V. Lukyanov, A.A. Churakova, A.V. Ganeev, V.D. Sitdikov, D.V. Gunderov

Abstract: The effect of high pressure torsion (HPT) on the microstructure of Cu – Fe 36% wt alloy has been studied. The initial Cu – Fe alloy has a dendritic structure, the length of dendrites is up to 100 µm. As a result of HPT (20 anvil rotations at 400°C ) the nanostructured state is formed. The average grain size of the Cu − and α − Fe is 60 and 35 nm correspondingly. The refinement of α − Fe dendrites occurs, and a microstructure with Fe inclusions with a size from 0,1 to 5 µm distributed in the copper matrix forms. A volume fraction of the Fe phase reduces from initial 37% up to 15% after HPT. The concentration of copper in the lattice dissolved iron reaches 20%. Subsequent annealing at 700°C for 1 hour results in some coarsening of α − Fe particles, as compared to the state after HPT. However, the dendritic structure typical of the cast alloy does not recover; it remains dispersed with a size of α − Fe particles less than 20 µm. As a result of HPT the alloy microhardness increased from 1800 to 4000 MPa. The subsequent annealing at T = 700°C decreased the microhardness to 2700 MPa, but this value is 1,5 times higher than that in the initial as-cast state.
Keywords: nanocomposite, high pressure torsion deformation, Cu Fe − alloy

D.V. Manukovskaya, N.V. Sidorov, M.N. Palatnikov, O.R. Starodub

Abstract: The dynamics of laser-induced defects in different layers of photoinduced light scattering (PILS) pictures in lithium niobate was researched by analysis of fractal dimension of PILS picture layers. Stoichiometric LiNbO₃ crystal had different genesis. This method was compared with the method of measurement of PILS indicatrix opening angle. The transition of energy between PILS layers was detected.
Keywords: lithium niobate, photoinduced light scattering, laser-induced defects, fractal dimension

A.T. Nguyen

Abstract: Yttrium iron garnet Y₃Fe₅O₁₂ nanocrystalline powders were synthesized by simultaneously dehydrating of hydroxide of iron (III) and yttrium, and then heating in the air environment. Garnet Y₃Fe₅O₁₂ nanocrystals at the size of 30 nm formed after calcinating up to 775°C had large saturation and high coercive force ( Hc = 60 Oe).
Keywords: coprecipitation method, magnetic properties, nanocrystal, garnet ferrite, Y Fe O 3 5 12 .

D.Yu.. Nilov, V.M. Smolyakov

Abstract: To investigate the quantitative correlation «structure of 1012 dialkenes C₄H₆ −C₁₀H₁₈ – property» topological indices χ _Gi=Gj and ψ were used. Using the two-parameter functions quantitative correlation «dialkenes structure – property» are investigated. According to the obtained formulas, numerical calculations of the heats of vaporization at normal boiling point L_HTK dialkens C₄H₆ −C₁₀H₁₈ not studied experimentally. Dependences «dialkenes structure – property» are considered.
Keywords: topological index, dialkyl, heat of vaporization, correlations «TI-dialkyl property»

N.A. Pankin

Abstract: Various isomers of free clusters of zirconium Zr_N ( N = 4 ÷ 15) were studied. The results were obtained using molecular dynamics simulation and many-body Clery and Rosato interaction potential. The average length and the binding energy, the coordination number and the frequency of occurrence of various isomers were calculated.
Keywords: clusters of zirconium, classical molecular dynamics, many-body potential, atomic structure