Search Results - "Makurin, Yu.N"
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Electronic structure and chemical stabilization of C28 fullerene
Published in Chemical physics (01-08-2001)Get full text
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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
Published in Physica. E, Low-dimensional systems & nanostructures (01-10-2008)“…We have performed ab initio calculations to systematically investigate electronic properties and magnetism of insulating non-magnetic beryllium monoxide…”
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Quantum chemical study of the electronic structure of new nanotubular systems: α-graphyne-like carbon, boron–nitrogen and boron–carbon–nitrogen nanotubes
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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Electronic structure and chemical stabilization of C 28 fullerene
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
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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Ab initio study of dititanium endofullerenes: D 5d- and D 5h-Ti 2@C 80
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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Electronic properties of single-walled V2O5 nanotubes
Published in Solid state communications (01-05-2003)Get full text
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Ab initio study of dititanium endofullerenes: D5d- and D5h-Ti2@C80
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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Electronic band structure of scroll-like divanadium pentoxide nanotubes
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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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
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
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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Electronic properties of Mo-doped cylindrical and scroll-like divanadium pentoxide nanotubes
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
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
Published in Journal of molecular structure. Theochem (2002)“…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
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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