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   A 90


    Atomic structure and ionic conductivity of glassy materials based on silver sulfide / N. V. Melnikova, K. V. Kurochka, O. L. Kheifets, Y. Y. Volkova, N. I. Kadyrova // Bulletin of the Russian Academy of Sciences: Physics. - 2015. - Vol. 79, № 6. - С. 719-722

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ИОННЫЕ ПРОВОДНИКИ -- НАНОТРУБКИ -- ПРОВОДИМОСТЬ
Аннотация: The effect of the composition of glassy ionic conductors AgGe1 + x As1–x S3 and the composites based on these materials containing single-walled carbon nanotubes (CNT) AgGe1+x As1–x (S + CNT)3, on the atomic structure and ionic conductivity is analyzed.

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   E 43


    Electronic Properties and Chemical Bonds of 3d Atoms in Carbon Nanotubes and Metallocarbohedrenes / A. A. Sofronov, V. V. Ivanovskaya, Yu. N. Makurin, A. L. Ivanovskii // Russian Journal of Coordination Chemistry. - 2002. - Vol. 28, № 9. - P618-629 : il. - Bibliogr. : p. 628-629 (29 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОТРУБКИ КАРБОНОВЫЕ -- ФУЛЛЕРЕНЫ -- КАРБИД ТИТАНА
Аннотация: The electronic states of 3d atoms (M = Ti, Cr, Fe, and Cu) intercalated into the bulk of carbon nanotubes (NT) or replacing the titanium atom in carbohedrene Ti8C12 are studied by the ab initio self-consistent discrete variation method. The electronic state, charge distributions, and parameters of interatomic interactions are analyzed in nanotubular composites M@NT depending on the NT structure ((9.0) or (4.4)) and position of the M atom (at the end or in the center of the NT) and depending on the cluster symmetry (Th or Td) and positions of M atoms in the metal–carbon cage for “substituted” metcars Ti7MC12. Possible changes in some physicochemical properties of the nanotubes and metallocarbohedrenes with the indicated 3d atoms are discussed

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   E 43


    Electronic Properties of New Ca(AlxSi1 – x)2 and Sr(GaxSi1 – x)2 Superconductors in Crystalline and Nanotubular States / I. R. Shein, V. V. Ivanovskaya, N. I. Medvedeva, A. L. Ivanovskii // JETP Letters. - 2002. - Vol. 76, № 3. - P. 189-193 : il. - Bibliogr. : p. 193 (19 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СВЕРХПРОВОДНИКИ -- НАНОТРУБКИ КАРБОНОВЫЕ -- SrGaSi -- CaAlSi
Аннотация: The band structure of new layered (AlB2 type) Ca(AlxSi1 – x)2 and Sr(GaxSi1 – x)2 superconductors is studied by the first-principle full-potential LMTO method. It has been shown that the superconducting properties of ternary silicides are due to the high density of (Ca,Sr)d states at the Fermi level, whereas the growth of TC in going from Sr(GaxSi1 – x)2 to Ca(AlxSi1 – x)2 is associated with the increase in phonon frequencies due to the decrease in atomic masses. Simulations are performed for the electronic properties of hypothetical (11,11) and (20,0) CaAlSi and SrGaSi nanotubes. In going from the crystalline to the nanotubular state, the silicide systems retain metal-like properties. The template and “film rolling” techniques can be used for obtaining silicide nanotubes

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   E 43


    Electronic structure and magnetism in BeO nanotubes induced by boron,carbon and nitrogen doping, and beryllium and oxygen vacancies insidetube walls / M. A. Gorbunova, I. R. Shein, Yu. N. Makurin, V. V. Ivanovskaya, V. S. Kijko, A. L. Ivanovskii // Physica E. - 2008. - Vol. 41. - P. 164-168 : il. - Bibliogr. : p. 168 (22 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
МОНООКСИД БЕРИЛЛИЯ -- МАГНЕТИЗМ -- НАНОТРУБКИ -- НЕСТЕХИОМЕТРИЯ
Аннотация: We have performed ab initio calculations to systematically investigate electronic properties and magnetism of insulating non-magnetic beryllium monoxide nanotubes (BeO NTs) induced by nonmagnetic sp impurities: boron, carbon and nitrogen, as well as by nanotube wall defects: Be or??O vacancies.We found that in the presence of these sp impurities, which replace oxygen atoms, the nonmagnetic BeO NTs transform into magnetic semiconductors, which acquire magnetization caused by spin splitting of (B, C, N) 2p states located in the forbidden gap of a BeO tube. The magnetic moments of the impurities vary from 0.65 to 1.60mB. It was also found that a beryllium vacancy leads to vacancyinduced magnetic moments (at about 0.6mB) arising on the nearest oxygen atoms and berylliumdeficient BeO nanotubes adopt half-metallic-like properties. On the contrary, when (B, C, N) dopants??substitute for Be atoms or in the presence of an oxygen vacancy, the non-magnetic state of the BeO??tubes is retained. The results obtained have been compared with theoretically predicted magnetization effects for doped and non-stoichiometric crystalline BeO

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   E 43


    Electronic Structure of Doped Titanium Dioxide Nanotubes / A. N. Enyashin, V. V. Ivanovskaya, Yu. N. Makurin, V. G. Bamburov, A. L. Ivanovskii // Doklady Physical Chemistry. - 2003. - vol. 391, № 4-6. - P. 187-190 : il. - Bibliogr. : p. 190 (14 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННАЯ СТРУКТУРА -- ДИОКСИД ТИТАНА -- ДОПИРОВАНИЕ -- НАНОТРУБКИ

\\\\Expert2\\nbo\\Doklady Physical Chemistry\\2003, V. 391, N 4-6, p.187-190.pdf
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   E 43


    Electronic Structure of New Graphyne-Like Boron Nitride Nanotubes / A. N. Enyashin, V. V. Ivanovskaya, Yu. N. Makurin, A. L. Ivanovskii // Doklady Physical Chemistry. - 2004. - vol. 395, № 1. - P. 62-66 : il. - Bibliogr. : p. 66 (11 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННАЯ СТРУКТУРА -- НИТРИД БОРА -- НАНОТРУБКИ БОРОНИТРИДНЫЕ -- НАНОТРУБКИ ГРАФИНОПОДОБНЫЕ

\\\\Expert2\\nbo\\Doklady Physical Chemistry\\2004, V. 395, N 1-3, p. 62-66.pdf
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   E 58

    Enyashin, A. N.
    Atomic and electronic structures and thermal stability of boron-nitrogen nanopeapods: B12N12 fullerenes in BN nanotubes [Текст] / A. N. Enyashin, A. L. Ivanovskii // Physics of the Solid State. - 2008. - Vol. 50, № 2. - С. 390-396. - Библиогр. : с. 396 (26 назв.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОТРУБКИ -- ФУЛЛЕРЕНЫ -- БОР-АЗОТНЫЕ НАНОТРУБКИ
Аннотация: The atomic structures, energies of formation, electronic structures, and thermal stabilities (in the temperature range T= 0–3000 K) of novel hybrid boron–nitrogen nanostructures (so-called nanopeapods B12N12@BN-NT) are simulated using the self-consistent density functional tight-binding (DFTB) method. The B12N12@BN-NT nanopeapods are regular linear ensembles of B 12N12 boron–nitrogen fullerenes encapsulated in boron–nitrogen nanotubes (BN-NT), such as the (14, 0) nonchiral zigzag BN nanotubes, the (8, 8) nonchiral armchair BN nanotubes, and the (12, 4) chiral BN nanotubes

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   E 58

    Enyashin, A. N.
    Atomic Defects of the Walls and the Electronic Structure of Molybdenum Disulfide Nanotubes / A. N. Enyashin, A. L. Ivanovskii // Semiconductors. - 2007. - Vol. 41, № 1. - P81-86 : il. - Bibliogr. : p. 86 (17 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ДИСУЛЬФИД МОЛИБДЕНА -- НАНОТРУБКИ
Аннотация: The method of the charge-density functional in the tight-binding approximation is used to study the effect of different types of wall atomic defects in the MoS2 nanotubes on their structural and electronic properties. It is shown that the atomic defects in the walls of the MoS2 nanotubes can be responsible for the semiconductor–metal transitions

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   E 58

    Enyashin, A. N.
    Atomic Structure and Electronic Properties of Nanopeapods: Isomers of Endohedral Dititanofullerenes Ti2@C80 in Carbon Nanotubes / A. N. Enyashin, A. L. Ivanovskii // Russian Journal of Inorganic Chemistry. - 2006. - Vol. 51, № 9. - P1483-1492 : il. - Bibliogr. : p. 1491-1492 (44 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОПИПОДЫ -- ДИТИТАНОФУЛЛЕРЕНЫ -- КАРБОНОВЫЕ НАНОТРУБКИ
Аннотация: The atomic structure, charge and electronic parameters, and energies of formation of new “hybrid” nanostructures–nanopeapods Ti2@C80@C-NTs, regular linear ensembles of seven isomers of endohedral dititanofullerenes Ti2@C80 encapsulated into a carbon zigzag (19.0) nanotube—have been calculated by the selfconsistent density functional tight-binding method (DFTB). The results are discussed in comparison to the “free” isomers of C80fullerenes andTi2 @C80 endofullerenes, as well as to all-carbon nanopeapods, i.e., C80 isomers inside a carbon nanotube (C80@C-NT). It is demonstrated that the type of Ti2@C80 isomer determines the energy effect of its encapsulation into the tube (exo- or endothermic), the orientational arrangement of endofullerenes in the tube, the charge states of the Ti2@C80 and tube atoms, and the electronic properties of nanopeapods (semiconducting or metallic)

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   E 58

    Enyashin, A. N.
    Coulomb Interactions and the Problem of Stability of Inorganic Nanotubes / A. N. Enyashin, Yu. N. Makurin, A. L. Ivanovskii // Doklady Physical Chemistry. - 2004. - vol. 399, № 2. - P. 293-297 : il. - Bibliogr. : p. 297 (12 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НЕОРГАНИЧЕСКИЕ НАНОТРУБКИ -- КАРБОНОВЫЕ НАНОТРУБКИ -- МЕТОД КУЛОНОМЕТРИЧЕСКОГО ТИТРОВАНИЯ

\\\\Expert2\\nbo\\Doklady Physical Chemistry\\2004, V.399, N 2, p. 293-297.pdf
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11.

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   E 58

    Enyashin, A. N.
    Deformation Mechanisms for Carbon and Boron Nitride Nanotubes / A. N. Enyashin, A. L. Ivanovskii // Inorganic Materials. - 2006. - Vol. 42, № 12. - P. 1336-1341 : il. - Bibliogr. : p. 1341 (20 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ДЕФОРМАЦИИ -- КАРБОН -- НИТРИД БОРА -- НАНОТРУБКИ
Аннотация: Molecular dynamics simulation in the density functional tight-binding approximation is used to assess the energetics and atomic mechanisms of the bending and twisting of carbon and boron nitride nanotubes

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   E 58

    Enyashin, A. N.
    DNA-wrapped carbon nanotubes / A. N. Enyashin, S. Gemming, G. Seifert // Nanotechnology. - 2007. - V. 18, № 24. - P. 245702(10 pp.) : il. - Bibliogr. : p. 245702-10(47 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОТРУБКИ УГЛЕРОДНЫЕ -- ДЕЗОКСИРИБОНУКЛЕИНОВАЯ КИСЛОТА
Аннотация: The stability and electronic properties of complexes of single-walled carbon nanotubes wrapped by homopolymeric single-stranded DNA molecules (CNT@DNA) are considered using a quantum mechanical density-functional tight-binding method (DFTB). A phenomenological model of the CNT@DNA formation energy depending on the nanotube radii is developed,which shows that the decoration of a CNT by a few DNA chains leads to a high water solubility of CNT@DNA. Pyrimidine-based DNAs are found to be more effective to wrap the CNTs than other DNAs. The densities of states of the CNT@DNA complexes are close to the superposition of those of the ‘free’ components with some additional states below the Fermi level. The band gap in a hybrid CNT@DNA system is determined by the competition between the Fermi levels of the ‘free’ DNA and CNT. In a few specific cases a considerable charge transfer from the DNA to the CNT was observed, combined with an additional gain in the CNT@DNA formation energy

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13.

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   E 58

    Enyashin, A. N.
    Electronic Structure of Nanotubes of Layered Modifications of Carbon Nitride C3N4 / A. N. Enyashin, A. L. Ivanovskii // Doklady Physical Chemistry. - 2004. - vol. 398, № 1. - P. 211-215 : il. - Bibliogr. : p.

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННАЯ СТРУКТУРА -- НАНОТРУБКИ -- НИТРИД УГЛЕРОДА

\\\\Expert2\\nbo\\Doklady Physical Chemistry\\2004, V.398, N 1-3, p.211-215.pdf
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14.

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   T 45

    Enyashin, A. N.
    Electronic, Structural, and Thermal Properties of a Nanocable Consisting of Carbon and BN Nanotubes [Text] / A. N. Enyashin, G. Seifert, A. L. Ivanovskii // JETP Letters. - 2004. - Vol. 80, № 9. - P608-611 : il. - Библиогр. : с. 611 (15 назв.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОТРУБКИ -- КАРБОН -- НИТРИД БОРА -- СВОЙСТВА ЭЛЕКТРОННЫЕ
Аннотация: The band structure and thermal behavior of a coaxial C/BN nanocable (5,5)C@(17,0)BN consisting of a carbon nanotube and a boron nitride nanotube have been studied using a tight-binding approximation based on density functional theory. The system is stable up to T ~ 3500–3700 K. As the temperature increases, deformations of the BN tube begin earlier than those of the carbon tube. The near-Fermi states of the nanocable are formed by the overlapping p–p* bands of the carbon tube, and the outer BN nanotube (the nanocable sheath) is an insulator with a bandgap of ~4 eV. The electronic properties of the nanocable (the metallic-type conductivity of the C tube and the insulating character of the BN tube) are retained over the entire temperature interval

\\\\Expert2\\nbo\\JETP Letters\\2004, V.80, N 9, P.608-611.pdf
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   E 58

    Enyashin, A. N.
    Mechanical and electronic properties of a C/BN nanocable under tensile deformation [] / A. N. Enyashin, A. L. Ivanovskii // Nanotechnology. - 2005. - V. 16, N 8. - С. 1304-1310. - Bibliogr.: p. 1309-1310 (48 ref.) . - ISSN 0957-4484

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННЫЕ СВОЙСТВА -- МЕХАНИЧЕСКИЕ СВОЙСТВА -- СВОЙСТВА ЭЛЕКТРОННЫЕ -- СВОЙСТВА МЕХАНИЧЕСКИЕ -- ДЕФОРМАЦИЯ -- НАПРЯЖЕНИЕ -- КАРБОНОВЫЕ НАНОТРУБКИ -- НАНОТРУБКИ КАРБОНОВЫЕ -- БОРОНИТРИДНЫЕ НАНОТРУБКИ -- НАНОТРУБКИ БОРОНИТРИДНЫЕ
Аннотация: Atomistic simulations are performed to investigate the structural, mechanical and electronic properties of a coaxial C/BN nanocable under axial elongation using molecular dynamics. Our results show that the mechanism of the breaking process essentially differs from those for initial single-walled carbon and BN nanotubes. The formation of a carbon as well as a -C-B-N-atomic chain connecting two cable fragments before fracture is obtained, and due to such bridges the cable can be stretched until complete rupture up to epsilon max~29% as compared with epsilon max~23% for a single-walled carbon nanotube. After breakage the opposite tips of cable fragments form different individual atomic morphologies and compositions and can have promising potential as electron emitters. The Young moduli of the C/BN cable and C-NT are comparable. An analysis of the electronic structure shows that during tensile deformation the C/BN cable retains the basic electronic characteristics (metallic-like
for the inner carbon nanotube and dielectric for the outer BN tube); however, the bandgap between the highest occupied N 2p and lowest unoccupied B 2p states decreases from 4.0 to 1.2 eV

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16.

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   E 58

    Enyashin, A. N.
    Quantum-chemical modelling of nanotubes of titanium silicocarbides Ti2SiC, Ti3SiC2, and Ti4SiC3 / A. N. Enyashin, A. L. Ivanovskii // Theoretical and Experimental Chemistry. - 2009. - Vol. 45, № 2. - P98-102 : il. - Bibliogr. : p. 101-102 (13 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОТРУБКИ -- КВАНТОВО-ХИМИЧЕСКОЕ МОДЕЛИРОВАНИЕ -- СИЛИКОКАРБИД ТИТАНА
Аннотация: Atomic models are proposed for nanotubes of the titanium silicocarbides Ti2SiC, Ti3SiC2, and Ti4SiC3, and their electronic structure and interatomic interactions are investigated by the density functional tight-binding method (DFTB) in comparison with the corresponding crystalline phases

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17.

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   E 58

    Enyashin, A. N.
    Simulation of structural, elastic, and electronic properties of new cubic crystals of carbon and BN nanotubes / A. N. Enyashin, A. L. Ivanovskii // Journal of Structural Chemistry. - 2008. - Vol. 49, № 6. - P994-1000 : il. - Bibliogr. : p. 999-1000 (36 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОТРУБКИ БОРОНИТРИДНЫЕ -- КАРБОНОВЫЕ НАНОТРУБКИ
Аннотация: Models of new cubic crystals from carbon and boron-nitrogen (BN) nanotubes are proposed. Within electronic density functional theory, their structural, elastic, and electronic properties are studied. These isotropic nanotubular crystals are found to have extremely high elastic modules B (~490-650 GPa) and low compressibility beta (~0.0020-0.0015 1/GPa) and maintain the conductivity typical of their “building blocks,” i.e. isolated carbon and BN nanotubes

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18.

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   E 58

    Enyashin, A. N.
    Structural Defects and Electronic Properties of TiS2 Nanotubes / A. N. Enyashin, A. L. Ivanovskii // Inorganic Materials. - 2005. - Vol. 41, № 10. - P. 1266-1271 : il. - Bibliogr. : p. 1122-1123 (21 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ДЕФЕКТЫ СТРУКТУРНЫЕ -- СВОЙСТВА ЭЛЕКТРОННЫЕ -- СУЛЬФИД ТИТАНА -- НАНОТРУБКИ
Аннотация: Structural models are described for three groups of structural defects in TiS2 nanotubes: those which influence the stoichiometry of nanotubes, the local atomic configuration of their walls, and their local morphology (convex or concave walls). Tight-binding band-structure calculations are used to evaluate the energy and electronic properties of “ideal” and imperfect TiS2 nanotubes. The results suggest that the energetically favored defects are those which increase the inner volume of the tubes. In contrast to ideal TiS2 nanotubes, which are all semiconductors, the tubes containing any of the structural defects considered here have metal-like conductivity

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19.

Инвентарный номер: нет.

   E 58

    Enyashin, A. N.
    Structural, Elastic, and Electronic Properties of New Superhard Isotropic Cubic Crystals of Carbon Nanotubes / A. N. Enyashin, A. L. Ivanovskii // JETP Letters. - 2008. - Vol. 87, № 6. - P321-325 : il. - Bibliogr. : p. 325 (30 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОТРУБКИ КАРБОНОВЫЕ -- ИЗОТРОПНЫЕ КУБИЧЕСКИЕ КРИСТАЛЛЫ
Аннотация: The models of new isotropic cubic crystals of single-layered carbon nanotubes are proposed. The structural, elastic, and electronic properties and the energies of formation of these crystals were calculated using the density functional-based tight binding (DFTB) method. The crystals proposed were found to exhibit extreme compression moduli (550–650 GPa) and a minimum compressibility (0.0018–0.0015 GPa–1); in this case, the type of conduction of the parent nanotubes was retained. For this reason, the above crystals are of interest for the development of new superhard materials with controllable electrophysical properties

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20.

Инвентарный номер: нет.

   E 58

    Enyashin, A. N.
    TiSi2 nanostructures – enhanced conductivity at nanoscale? / A. N. Enyashin, S. Gemming // Physica status solidi B. - V. 244, № 10. - P.3593-3600 : il. - Bibliogr. : p. 3599-3600 (30 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СИЛИЦИД ТИТАНА -- НАНОСТРУКТУРЫ -- НАНОТРУБКИ
Аннотация: The structural properties, the stability and the electronic properties of the nanotubes of titanium disilicide are studied using the density-functional-based tight-binding method (DFTB) and compared with ones of the bulk and monolayered TiSi2. These nanotubes were found to be more stable, than a TiSi2 monolayer. All low-dimensional TiSi2 systems are metallic with enhanced densities of Ti 3d-states at the Fermi level

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21.

Инвентарный номер: нет.

   I-55


    Imogolite Nanotubes: Stability,Electronic, and MechanicalProperties1-3 [Text] / L. Gulmaraes, A. N. Enyashin, J. Frenzel, Th. Heine, H. A. Duarte, G. Seifert // ACS Nano. - 2007. - Vol.1, № 4. - P.362-368 : il. - Bibliogr. : p. 367-368 (38 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОТРУБКИ -- ПЛОТНОСТЬ ЭЛЕКТРОННАЯ
Аннотация: The aluminosilicate mineral imogolite is composed of single-walled nanotubes with stoichiometry of (HO)3Al2O3SiOH and occurs naturally in soils of volcanic origin. In the present work we study the stability and the electronic and mechanical properties of zigzag and armchair imogolite nanotubes using the density-functional tight-binding method. The (12,0) imogolite tube has the highest stability of all tubes studied here. Uniquely for nanotubes, imogolite has a minimum in the strain energy for the optimum structure. This is in agreement with experimental data, as shown by comparison with the simulated X-ray diffraction spectrum. An analysis of the electronic densities of states shows that all imogolite tubes, independent on their chirality and size, are insulators

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22.

Инвентарный номер: нет.

   I-65


    Inorganic Nanotubes and Fullerene-Like Structures (IF) / R. Tenne, M. Remiskar, A. N. Enyashin, G. Seifert // Topics in Applied Physics. - 2008. - Vol. 111. - P631-671 : il. - Bibliogr. : p. 660-669 (162 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НЕОРГАНИЧЕСКИЕ НАНОТРУБКИ -- ФУЛЛЕРЕНОПОДОБНАЯ СТРУКТУРА
Аннотация: Back in 1992 it was proposed that nanoparticles of layered compounds will be unstable against folding and will close up into fullerene-like structures (IF) and nanotubes. In the years that followed nanotubes and fullerene-like structures were synthesized from numerous compounds with layered structure. More recently, crystalline and noncrystalline nanotubes of compounds with a 3D, i.e., quasi-isotropic lattice have been intensively investigated. In view of their eminent applications potential, much effort and substantial progress has been achieved in the scaling-up of the synthesis of inorganic nanotubes and fullerene-like nanoparticles of WS2 and MoS2 and also other compounds. Early on it was suggested that hollow nano-octahedra consisting of a few hundred MoS2 moieties make the true analogs of C60, etc. This notion has been advanced considerably in recent years through a combined experimental–theoretical effort. tribological applications and lately for impact resilient nanocomposites. These tests indicated that IF-MoS2 and IF-WS2 are heading for large-scale applications in the automotive, machining, aerospace, electronics, defense, medical and numerous other kinds of industries. A few products based on these nanoparticles have been recently commercialized by “ApNano Materials, Inc” (“NanoMaterials, Ltd.”, see also www.apnano.com). Most recently, a manufacturing facility for the commercialization of these nanomaterials has been erected and sales of the product started. Novel applications of inorganic nanotubes and fullerene-like nanoparticles in the fields of catalysis; microelectronics; Li rechargeable batteries; medical and optoelectronics will be discussed

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23.

Инвентарный номер: нет.

   I-69


    Interatomic interactions and electronic structure of NbSe2 and Nb1.25Se2 nanotubes / A. N. Enyashin, V. V. Ivanovskaya, I. R. Shein, Yu. N. Makurin, N. I. Medvedeva, A. A. Sofronov, A. I. Ivanovskii // Journal of Structural Chemistry. - 2004. - Vol. 45, № 4. - P547-556 : il. - Bibliogr. : p. 555-556 (42 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОТРУБКИ -- ДИСЕЛЕНИД НИОБИЯ -- МЕЖАТОМНОЕ ВЗАИМОДЕЙСТВИЕ
Аннотация: Atomic models of achiral NbSe2 nanotubes are suggested. Band structure calculations have been performed to investigate the electronic structure and determine the parameters of interatomic interactions. The distribution of the density of states and pair bond occupancies of NbSe2 nanotubes are analyzed in relation to the type of the atomic configuration and the tube diameter; the results are compared with the band structure of the 2��-NbSe2 crystal. Calculations have been carried out on hypothetical “superstoichiometric” nanotubes with a formal composition Nb1.25Se2 as possible quasi-one-dimensional nanoforms of autointercalated niobium diselenide

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24.

Инвентарный номер: нет.

   I-98

    Ivanovskaya, V. V.
    3d metal nanowires and clusters inside carbon nanotubes: Structural, electronic, and magnetic properties [Text] / V. V. Ivanovskaya, C. Kohler, G. Seifert // Physical Review B: Condensed Matter and Materials Physics. - 2007. - Vol. 75, № 7. - P075410/1-075410/7. - Библиогр. : с. 075410/7 (42 назв.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КАРБОНОВЫЕ НАНОТРУБКИ -- МАГНИТНЫЕ СВОЙСТВА
Аннотация: The structure and the properties of the quasi-one-dimensional composites, i.e., carbon nanotubes filled with nanowires or clusters of 3d metals (M=Ti, Fe, and Zn), have been studied in the framework of the density functional-based tight binding method. We show that the accommodation of nanosized metal species inside carbon nanotubes (CNTs) may lead to essential changes of the structural, magnetic, and electronic properties ofthe CNTs and the metal species. Especially, we examined the effect of interactions between iron and carbonatoms on the electronic and magnetic properties of the Fen@CNT composites by comparing with freestandingFe wires and clusters. Our calculations support the increasing of the magnetic moments for both wires as well as clusters encapsulated in CNTs in comparison with bulk bcc Fe and show a strong dependence of magnetic moments on the thickness of the wires and on the size of clusters

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25.

Инвентарный номер: нет.

   I-98

    Ivanovskaya, V. V.
    Atomic Structure, Electronic Properties, and Thermal Stability of Diamond-like Nanowires and Nanotubes / V. V. Ivanovskaya, A. L. Ivanovskii // Inorganic Materials. - 2007. - Vol. 43, № 4. - P. 349-357 : il. - Bibliogr. : p. 356-357 (41 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
АТОМНАЯ СТРУКТУРА -- СВОЙСТВА ЭЛЕКТРОННЫЕ -- СВОЙСТВА ТЕРМИЧЕСКИЕ -- НАНОВОЛОКНА АЛМАЗОПОДОБНЫЕ -- НАНОТРУБКИ
Аннотация: Density functional tight-binding calculations are used to investigate the structure, electronic properties, energy stability, and thermal behavior (0–1500 K) of extended monolithic (nanowires) and hollow (nanotubes) diamond-like carbon nanostructures. The results indicate that diamond-like nanowires and nanotubes may be both metallic and semiconducting, depending on their morphology and size. A new type of hybrid (sp3+sp2) nanostructure is identified, which has the form of a monolithic diamond-like (sp3) wire inside a graphite-like (sp2) shell. Diamond-like nanowires are shown to be more stable than nanotubes of comparable size

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26.

Инвентарный номер: нет.

   I-98

    Ivanovskaya, V. V.
    Electronic structure of fullerenelike molecules based on TiO2, SnO2, and SnS2 / V. V. Ivanovskaya, A. N. Enyashin, A. I. Ivanovskii // Journal of Structural Chemistry. - 2004. - Vol. 45, № 1. - С. 151-155 : il. - Bibliogr. : p. 154-155 (16 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ФУЛЛЕРЕНЫ -- МОДЕЛИРОВАНИЕ -- ОКСИД ТИТАНА -- ДВУОКИСЬ ОЛОВА -- НАНОТРУБКИ
Аннотация: Quantum-chemical modeling of electronic structure and interatomic interaction parameters has been performed for a series of fullerenelike cage molecules based on the isoelectronic TiO2, SnO2, and SnS2. The above characteristics are analyzed in relation to the type of atomic configuration, as well as the size and chemical composition of a nanostructure

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27.

Инвентарный номер: нет.

   I-98

    Ivanovskaya, V. V.
    Electronic Structure of Niobium-Doped Molybdenum Disulfide Nanotubes / V. V. Ivanovskaya, G. Seifert, A. L. Ivanovskii // Russian Journal of Inorganic Chemistry. - 2006. - Vol. 51, № 2. - P320-324 : il. - Bibliogr. : p. 324 (25 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НИОБИЙ -- ДОПИРОВАНИЕ -- ДИСУЛЬФИД МОЛИБДЕНА -- НАНОТРУБКИ
Аннотация: The effect of doping transition metal disulfide nanotubes on their structural and electronic properties was studied for the first time using self-consistent band-structure calculations by the density functional tight-binding method (DFTB). The influence of partial Nb → Mo substitution in the walls of MoS2 nanotubes of various diameters and atomic configurations (armchair and zigzag) on their electronic structure, structural parameters, and relative stability is exemplified by a series of “mixed” Mo0.9Nb0.1S2 nanotubes. The electronic properties of Mo0.9Nb0.1S2 nanotubes are discussed as a function of the possible types of distribution of doping Nb atoms in the tubes

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28.

Инвентарный номер: нет.

   I-98

    Ivanovskaya, V. V.
    Electronic structure of titanium disulfide nanostructures: Monolayers, nanostripes, and nanotubes [Text] / V. V. Ivanovskaya, G. Seifert, A. L. Ivanovskii // Semiconductors. - 2005. - Vol. 39, № 9. - P1058-1065. - Bibliogr. : p. 1065 (34 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ДИСУЛЬФИД ТИТАНА -- НАНОВОЛОКНА -- НАНОСТРУКТУРА -- НАНОТРУБКИ
Аннотация: Atomic models for quasi-1D planar (nanostripe) and cylindrical (nanotube) nanostructures consisting of 1T and 2H TiS2 phases are suggested. By using a self-consistent band approach to the electron-density functional in the tight-binding approximation, specific features of the electronic spectrum of these nanostructures and the conditions necessary for their stability are studied in comparison with 2D (molecular monolayer) and 3D (crystal) TiS2 forms. The possibility of 1T <->2H phase transitions in the nanostructures is analyzed for the first time. It is established that the octahedral atomic surrounding characteristic of a stable 1T TiS2 crystalline phase is retained in the 2D and 1D nanostructures. In contrast to 3D TiS2, all the stable 2D and 1D nanostructures are semiconductors. The regular modifications of the energy-band spectrum of the TiS2 nanostructures in relation to their type and atomic arrangement are found

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29.

Инвентарный номер: нет.

   I-98

    Ivanovskaya, V. V.
    New quasi-one-dimensional crystals of metallocarbohedrenes (Sc,Ti,V)8C12 in (12,0) boron-nitrogen nanotubes: quantum-chemical simulation / V. V. Ivanovskaya, A. A. Sofronov, A. L. Ivanovskii // Theoretical and Experimental Chemistry. - 2001. - Vol. 37, № 6. - P333-337 : il. - Bibliogr. : p. 337 (10 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОТРУБКИ БОР-АЗОТНЫЕ -- КВАНТОВО-ХИМИЧЕСКОЕ МОДЕЛИРОВАНИЕ
Аннотация: A quantum-chemical model was made of new quasi-one-dimensional crystals, consisting of regular chains of metallocarbohedrenes Sc8C12, Ti8C12, and V8C12 (isomers with Th symmetry) inside a single-wall (12,0) boron-nitrogen nanotube. Their electronic characteristics, the nature of the interatomic bonds, and the relative stability in relation to the electronic concentration in the (Sc8C12@(12,0)BN-NT ® Ti8C12@(12,0)BN-NT ® V8C12@(12,0)BN-NT) systems and the mutual arrangement of the metallocarbohedrenes and the nanotube are discussed

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30.

Инвентарный номер: нет.

   I-98

    Ivanovskaya, V. V.
    Nonempirical Calculations of the Electronic of New Boron Nitride Graphyne-like Nanotubes / V. V. Ivanovskaya, A. N. Enyashin, A. L. Ivanovskii // Russian Journal of Physical Chemistry A. - 2006. - Vol. 80, № 3. - P372-379 : il. - Bibliogr. : p. 379 (25 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НЕЭМПИРИЧЕСКИЕ РАСЧЕТЫ -- НИТРИД БОРА -- ГРАФЕНОПОДОБНЫЕ НАНОТРУБКИ
Аннотация: The nonempirical density-functional tight-binding approach to band structure calculations was used to study the structural and electronic properties of new boron nitride graphyne-like nanotubes (α-BN-NT) constructed on the basis of the atomic motif of α-graphyne. All α-BN tubes were semiconductors with gap widths of 3.8–4.2 eV. The electron energy characteristics of zigzag and armchair α-BN-NTs are discussed in comparison with the known boron nitride graphite-like nanotubes. In addition, the special features of interatomic interactions in α-BN are analyzed using the nonempirical discrete variational method of density functional theory

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1-30 31-60 61-89

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