Search Results - "Makurin, Yu.N"

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    Electronic structure and magnetism in BeO nanotubes induced by boron, carbon and nitrogen doping, and beryllium and oxygen vacancies inside tube walls by Gorbunova, M.A., Shein, I.R., Makurin, Yu.N., Ivanovskaya, V.V., Kijko, V.S., Ivanovskii, A.L.

    “…We have performed ab initio calculations to systematically investigate electronic properties and magnetism of insulating non-magnetic beryllium monoxide…”
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  3. 3

    Quantum chemical study of the electronic structure of new nanotubular systems: α-graphyne-like carbon, boron–nitrogen and boron–carbon–nitrogen nanotubes by Enyashin, A.N, Makurin, Yu.N, Ivanovskii, A.L

    Published in Carbon (New York) (2004)
    “…Single-wall BN and BCN nanotubes in assumed α-graphyne-like wall structures are studied by means of the tight-binding band theory. The electron density of…”
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  4. 4

    Electronic structure and chemical stabilization of C 28 fullerene by Makurin, Yu.N., Sofronov, A.A., Gusev, A.I., Ivanovsky, A.L.

    Published in Chemical physics (01-08-2001)
    “…The ab initio density functional theory (DFT) method was used to carry out self-consistent calculations of the electronic structure of “mixed” C 28-based…”
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    Electronic and magnetic properties of beryllium oxide with 3d impurities from first-principles calculations by Gorbunova, M.A., Shein, I.R., Makurin, Yu.N., Kiiko, V.S., Ivanovskii, A.L.

    Published in Physica. B, Condensed matter (15-11-2007)
    “…The ab initio VASP–PAW method with the generalized gradient approximation (GGA) has been applied to predict the electronic and magnetic properties of…”
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  6. 6

    Ab initio study of dititanium endofullerenes: D 5d- and D 5h-Ti 2@C 80 by Enyashin, A.N., Makurin, Yu.N., Ivanovskii, A.L.

    Published in Computational materials science (01-05-2006)
    “…Theoretical ab initio studies of the structure and electronic properties of two dititanium endofullerene isomers Ti 2@C 80 with D 5d and D 5h symmetry were…”
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    Ab initio study of dititanium endofullerenes: D5d- and D5h-Ti2@C80 by Enyashin, A.N., Makurin, Yu.N., Ivanovskii, A.L.

    Published in Computational materials science (01-05-2006)
    “…Theoretical ab initio studies of the structure and electronic properties of two dititanium endofullerene isomers Ti2@C80 with Dsd and D5h symmetry were carried…”
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  9. 9

    Electronic band structure of scroll-like divanadium pentoxide nanotubes by Enyashin, A.N., Ivanovskaya, V.V., Makurin, Yu.N., Ivanovskii, A.L.

    Published in Physics letters. A (31-05-2004)
    “…The atomic models of infinite-long divanadium pentoxide nanotubes with scroll-like morphology are presented and their electronic properties are studied using…”
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  10. 10

    New one-dimensional crystals of (Sc,Ti,V) 8C 12 metallocarbohedrenes in carbon and boron–nitrogen (12,0) nanotubes: quantum chemical simulation of the electronic structure by Sofronov, A.A, Ivanovskaya, V.V, Makurin, Yu.N, Ivanovskii, A.L

    Published in Chemical physics letters (2002)
    “…Quantum chemical simulation of new quasi-one-dimensional crystals (1D-M 8C 12@(12,0)C,BN-NT) consisting of regular chains of metallocarbohedrenes (met-cars M…”
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    Electronic band structure of β-ZrNCl-based nanotubes by Enyashin, A.N., Makurin, Yu.N., Ivanovskii, A.L.

    Published in Chemical physics letters (21-03-2004)
    “…We have proposed the atomic models and carried out band structure calculations for single-walled armchair ( n, n) and zigzag ( n,0)-like β-ZrNCl-based…”
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  12. 12

    Electronic properties of Mo-doped cylindrical and scroll-like divanadium pentoxide nanotubes by Enyashin, A.N, Ivanovskaya, V.V, Makurin, Yu.N, Volkov, V.L, Ivanovskii, A.L

    Published in Chemical physics letters (11-07-2004)
    “…Atomic models of molybdenum-doped divanadium pentoxide (V 1.9Mo 0.1O 5) nanotubes with cylindrical as well as with scroll-like morphology are presented and…”
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    Electronic properties of single-walled V 2O 5 nanotubes by Ivanovskaya, V.V, Enyashin, A.N, Sofronov, A.A, Makurin, Yu.N, Medvedeva, N.I, Ivanovskii, A.L

    Published in Solid state communications (2003)
    “…Atomistic models of quasi-one-dimensional vanadium pentoxide nanostructures—single-walled nanotubes formed by rolling (010) layers of V 2O 5 are constructed…”
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    Quantum chemical simulation of the electronic properties of new ‘hybrid’ nanostructures: metallocarbohedrenes (Sc, Ti, V) 8C 12 incapsulated in single-walled boron–carbon–nitrogen nanotubes by Ivanovskaya, V.V, Sofronov, A.A, Makurin, Yu.N, Ivanovskii, A.L

    “…The electronic properties of new quasi-one-dimensional crystals consisting of regular chains of metallocarbohedrenes Sc 8C 12, Ti 8C 12, and V 8C 12 ( T h…”
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    Quantum chemical simulation of the electronic structure and chemical bonding in (6,6), (11,11) and (20,0)-like metal-boron nanotubes by Ivanovskaya, V.V., Enjashin, A.N., Sofronov, A.A., Makurin, Yu.N., Medvedeva, N.I., Ivanovskii, A.L.

    Published in Journal of molecular structure. Theochem (05-05-2003)
    “…Using the tight-binding method we carried out the band structure calculations of hypothetical armchair (6,6), (11,11) and zigzag (20,0)-like metal-boron…”
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