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   S 12

    Sadovnikov, S. I.
    An in situ high-temperature scanning electron microscopy study of acanthite-argentite phase transformation in nanocrystalline silver sulfide powder / S. I. Sadovnikov, A. I. Gusev, A. A. Rempel // Physical Chemistry Chemical Physics. - 2015. - Vol. 17, № 32. - P20495-20501. - Библиогр.: с. 20501 (30 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ФАЗОВЫЕ ПРЕВРАЩЕНИЯ -- ПОРОШКИ -- ПОРОШКИ НАНОКРИСТАЛЛИЧЕСКИЕ
Аннотация: For the first time, the α-Ag2S (acanthite)–β-Ag2S (argentite) phase transformation in nanocrystalline and coarse-crystalline powders of silver sulfide has been observed in situ by the scanning electron microscopy method in real-time. The argentite crystals are formed on the surface of acanthite particles as a result of electron-beam heating. According to the differential thermal analysis data, the transformation occurs at a temperature of ∼449–450 K, and the enthalpy of transformation is equal to ∼3.7–3.9 kJ mol−1. The presence of α-Ag2S (acanthite)–β-Ag2S (argentite) phase transformation is confirmed in situ by high-temperature X-ray diffraction data.

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   A 53


    An investigation into adsorption of simple organic and inorganic molecules on a silica gel surface / R. F. Minibaev, N. A. Zhuravlev, A. A. Bagatur’yantz, M. V. Alfimov // Russian Physics Journal. - 2009. - Vol. 52, № 11. - P1164-1169 : il. - Bibliogr. : p. 1169 (11 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СИЛИКАГЕЛИ -- ПОВЕРХНОСТИ -- АДСОРБЦИЯ
Аннотация: Adsorption of simple organic and inorganic molecules on an amorphized silica gel surface is studied within the framework of density functional theory in the approximation of periodic crystalline slabs. Adsorption of water, ammonia, acetone, and ethanol molecules is examined. Most probable adsorption sites of molecules on the surface are calculated and the adsorption energies and bond lengths of molecules on the silica gel surface are estimated

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   B 24


    Barkhausen effect in stepped motion of a plane domain boundary in gadolinium molybdate / V. Ya. Shur, E. L. Rumyantsev, V. P. Kuminov, A. L. Subbotin, V. L. Kozhevnikov // Physics of the Solid State. - 1999. - Vol. 41, № 2. - P269-273 : il. - Bibliogr. : p. 272-273 (18 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
МОЛИБДАТ ГАДОЛИНИЯ -- ДОМЕНЫ
Аннотация: Barkhausen pulses generated in stepped motion of a single plane domain boundary ~PDB! are investigated experimentally in single-crystalline wafers of the extrinsic ferroelastic ferroelectric gadolinium molybdate containing artificial pinning centers of the ‘‘field inhomogeneity’’ type near the edges of the sample. Two scenarios of the evolution of a PDB in interaction with ‘‘defects’’ are proposed on the basis of analyzing the shape of the pulses in a linearly increasing field: small changes of the pulse shape in a weak field and the generation of wedge domains in a strong field. The proposed mechanism of PDB motion due to the generation of steps near the edge of the sample and their longitudinal motion provides a means for explaining the experimentally observed linear field dependence of the PDB velocity and for determining the velocity of the steps

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   C 73


    Computer Design of Novel Diamond-Like Crystals of Fullerenes C28 and C40: Stability, Crystal Structure, and Elastic and Electronic Properties / A. N. Enyashin, V. L. Bekenev, L. I. Ovsyannikova, Yu. I. Rogovoi, A. V. Pokropivny, V. V. Pokropivny, A. L. Ivanovskii // Nanotechnologies in Russia. - 2008. - Vol. 3, № 1. - P79-84 : il. - Bibliogr. : p. 84 (14 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
АЛМАЗОПОДОБНЫЕ КРИСТАЛЛЫ -- ФУЛЛЕРЕНЫ
Аннотация: Novel dense crystalline modifications of small Cn fullerenes (n= 28, 40), i.e., the so-called autointercalated hyperdiamonds with combined covalent and van der Waals types of Cn–Cn interatomic bonds, are proposed and simulated. The crystal structures of these modifications consist of Cn fullerene molecules forming diamond lattices in which holes are occupied by the same fullerene molecules. The crystal structures, elastic and electronic properties, and energies of formation of the Cn autointercalated hyperdiamonds are calculated using the ensity-functional-based tight-binding (DFTB) method. The bulk moduli of the autointercalated hyperdiamonds are found to increase abruptly as compared to those of the initial hyperdiamonds. It is established that the C28 and C40 autointercalated hyperdiamonds are semiconductors with the band gaps approximately equal to 1.30 and 0.94 eV, respectively

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   I-98

    Ivanovskii, A. L.
    Effect of Vacancies on the Electronic Structure and Bonding of Zirconium Nitride / A. L. Ivanovskii, N. I. Medvedeva, S. V. Okatov // Inorganic Materials. - 2001. - Vol. 37, № 5. - P. 459-465 : il. - Bibliogr. : p.464-465 (29 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СТРУКТУРА ЭЛЕКТРОННАЯ -- НИТРИД ЦИРКОНИЯ
Аннотация: The electronic structure and bonding configuration of cubic (B1 type) Zr- and N-deficient zirconium nitride phases were investigated using self-consistent linearized muffin-tin-orbital calculations in the atomic-sphere approximation for a supercell containing eight atoms. Interatomic interactions were analyzed in terms of the crystalline orbital overlap population calculated by the semiempirical tight-binding method. The results are compared with earlier calculations and available experimental data on the electronic structure of nonstoichiometric ZrN

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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 states spectrum for lead silicate glasses with different short-range order structures [] / V. A. Gubanov, A. F. Zatsepin, V. S. Kortov, D. L. Novikov, S. P. Freidman, G. B. Cherlov, U. V. Shchapova // Journal of Non-Crystalline Solids. - 1991. - V. 127, N 3. - С. 259-266 . - ISSN 0022-3093

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СТЕКЛА СВИНЦОВОСИЛИКАТНЫЕ -- СВИНЦОВОСИЛИКАТНЫЕ СТЕКЛА -- СТРОЕНИЕ ЭЛЕКТРОННОЕ -- Pb -- СВИНЕЦ -- Si -- КРЕМНИЙ -- ЭЛЕКТРОННОЕ СТРОЕНИЕ -- МЕТОД ДИСКРЕТНОГО ВАРЬИРОВАНИЯ -- СПЕКТРЫ ЭЛЕКТРОННЫЕ -- ЭЛЕКТРОННЫЕ СПЕКТРЫ -- КЛАСТЕРНЫЕ МОДЕЛИ -- МОДЕЛИ КЛАСТЕРНЫЕ -- МЕТОД МО ЛКАО
Аннотация: В рамках метода МО ЛКАО с использованием кластерных моделей, приближения Х альфа для обменно-корреляционного взаимодействия и метода дискретного варьирования для оценки матричных элементов электронного гамильтониана изучено электронное строение свинцовосиликатных стекол. Показано, что при низких концентрациях Pb электронная структура стекол приближенно описывается как суперпозиция состояний почти свободных ионов Pb(2+) и состояний SiO2.При высоких концентрациях Pb наблюдается значительная гибридизация 6s(Pb)-состояний и валентных АО атомов О. Оптическое поглощение в области 3,0-5,2 эВ во всех стеклах связывают с 6s-6p-переходами на металле

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   E 43


    Electronic Structure and Chemical Bonding in Crystalline and Nanosized Forms of Magnesium Diboride / V. G. Bamburov, V. V. Ivanovskaya, A. N. Enyashin, I. R. Shein, N. I. Medvedeva, Yu. N. Makurin, A. L. Ivanovskii // Doklady Physical Chemistry. - 2003. - vol. 388, № 4-6. - P. 43-47 : il. - Bibliogr. : p. 47 (15 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННАЯ СТРУКТУРА -- ХИМИЧЕСКИЕ СВЯЗИ -- ДИБОРИД МАГНИЯ -- НАНОРАЗМЕРНЫЕ СТРУКТУРЫ -- СВЕРХПРОВОДИМОСТЬ

\\\\Expert2\\nbo\\Doklady Physical Chemistry\\2003, V. 388, N 4-6, p.43-47.pdf
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   E 43


    Electronic Structure and Magnetic States of Crystalline and Fullerene-Like Forms of Nickel Dichloride NiCl2 / A. N. Enyashin, N. I. Medvedeva, Yu. E. Medvedeva, A. L. Ivanovskii // Physics of the Solid State. - 2005. - Vol. 47, № 3. - P527-530 : il. - Bibliogr. : p. 530 (12 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ДИХЛОРИД НИКЕЛЯ -- ФУЛЛЕРЕНЫ -- ФЕРРОМАГНЕТИКИ -- СТЕХИОМЕТРИЯ
Аннотация: The electronic structure and magnetic properties of the crystalline and fullerene-like forms of nickel dichloride NiC² are investigated in the framework of the local spin density functional theory. It is demonstrated that the band gap can be reproduced in the energy band spectrum of the NiCl² compound with inclusion of the magnetic ordering in the calculation of the band structure. The metamagnetic nature of the NiCl² dichloride (i.e., the transition from an antiferromagnetic phase to a ferromagnetic phase in a weak magnetic field) is explained in terms of a small difference (0.025 eV/cell) between the total energies of the ferromagnetic and antiferromagnetic phases. Polyhedral three-shell nanoparticles of the NiCl² compound exhibit magnetic properties (the magnetic moment of nickel lies in the range 2.0–2.3 µβ). For isostructural nanoparticles of the FeCl² dichloride, the magnetic moment of iron is larger and falls in the range 4.2–4.5 µβ, whereas nanoparticles of the CdCl² dichloride are found to be nonmagnetic. The results of analyzing the interatomic interactions indicate that the composition of fullerene-like nanoparticles of the dichlorides under investigation can deviate from the 1 : 2 stoichiometric composition

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10.

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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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11.

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   E 58

    Enyashin, A. N.
    Electronic structure of extended titanium carbide nanocrystallites / A. N. Enyashin, A. I. Ivanovskii // Journal of Structural Chemistry. - 2006. - Vol. 47, № 3. - P549-552 : il. - Bibliogr. : p. 552 (8 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КАРБИД ТИТАНА -- НАНОКРИСТАЛЛЫ -- ЭЛЕКТРОННАЯ СТРУКТУРА
Аннотация: The electronic band structure and stability of extended nanocrystallites (NCs) of titanium monocarbide TiC were investigated by the electron density functional–tight binding (DFTB) technique. The stability of prismatic NCs increases with the number of atomic layers; the electronic spectrum of these compounds changes from semiconductor (for NC of minimal atomic size) to metallike type inherent in crystalline titanium carbide

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12.

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   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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13.

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   E 43


    Electronic structure, chemical bonding, and properties of binary carbides MxMy ′ Cz in the Crystalline and molecular states: XES, XPS, and quantum-chemical studies / V. M. Cherkashenko, S. Z. Nazarova, A. I. Gusev, A. L. Ivanovskii // Journal of Structural Chemistry. - 2001. - Vol. 42, № 6. - P1002-1024 : il. - Bibliogr. : p. 1021-1024 (103 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КАРБИДЫ БИНАРНЫЕ -- КВАНТОВО-ХИМИЧЕСКИЕ ИССЛЕДОВАНИЯ
Аннотация: This paper reviews the results of electronic structure studies and investigations of the nature of chemical bonding and properties of binary d-metal carbides in the crystalline and molecular states. X-ray emission and X-ray photoelectron spectroscopy as well as quantum-chemical data are analyzed, and variations of the electronic properties and interatomic interactions are discussed for carbides of high-melting metals doped on the metal sublattice and a series of their reciprocal solid solutions: NbC–TaC, TiC–VC0.87, TiC–NbC, and NbC–MoC0.67 over a wide range of compositions. Prospects are discussed for application of quantum-chemical methods to structure and property modeling and forecasting for a new class of molecular clusters — binary metallocarbohedrenes M8−nMn ′C12 and related metal–carbon nanoparticles of “mixed” composition

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14.

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   G 55


    Glycine–Nitrate Combustion Synthesis of Finely Dispersed Alumina / V. D. Zhuravlev, V. G. Vasil'ev, E. V. Vladimirova, V. G. Shevchenko, I. G. Grigorov, V. G. Bamburov, A. R. Beketov, M. V. Baranov // Glass Physics and Chemistry. - 2010. - Vol. 36, № 4. - P. 506-512 : il. - Bibliogr. : p. 511-512 (19 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
РЕАКЦИИ ОКИСЛЕНИЯ -- АЛЮМИНИЙ -- ТЕРМОЛИЗ -- НАНОПОРОШКИ
Аннотация: The possibility of synthesizing different crystalline modifications of alumina Al2O3 by combustion reactions of a mixture of aluminum nitrate with glycine has been analyzed. Aggregated powders of γ-Al2O3 that do not transform into the corundum structure after annealing at a temperature of 1000°C have been prepared. The influence of the synthesis conditions on the specific surface area, bulk density, porosity, and morphology of alumina particles has been investigated

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15.

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   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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16.

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   I-70


    Investigation of the Conditions for Synthesis of Ce0.9Y0.1O2 Dense Coatings / Yu. A. Bakhteeva, E. V. Shalaeva, I. A. Leonidov, V. L. Kozhevnikov // Glass Physics and Chemistry. - 2008. - Vol. 34, № 4. - P485-491 : il. - Bibliogr. : p. 490-491 (18 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ОКСИДЫ СЕЛЕНО-ИТТРИЕВЫЕ -- ПОКРЫТИЯ -- НАНОПОРОШКИ
Аннотация: The conditions for preparation of Ce0.9Y0.1O2 (CYO) oxide coatings on La0.8Sr0.2MnO3(LSM) ceramic substrates by screen printing were investigated. The CYO compound was synthesized by the pyrolysis of polymer–salt composites with the aim of producing submicron powders with a uniform size distribution. Transmission electron microscopy of the microstructure of the CYO compound synthesized with ethylene glycol revealed that the synthesis product consists of ultrafine crystalline particles with an average size of 5–15 nm. The use of CYO nanopowders made it possible to prepare rather dense single-layer coatings on LSM substrates. It was demonstrated that annealing of the coatings at high temperatures leads to the recrystallization and coarsening of particles

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17.

Инвентарный номер: нет.

   I-70


    Investigation of TiC/a-C:H coatings prepared by reactive magnetron sputtering in nonself-sustained plasma catode discharge / A. S. Kamenetskih , N. V. Gavrilov, M. V. Kuznetsov, L. V. Chukin // Известия высших учебных заведений. Физика. - 2012. - Т. 55, № 12-2. - С. 141-144

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
НАНОКОМПОЗИТЫ -- РАСПЫЛЕНИЕ -- ОСАЖДЕНИЕ
Аннотация: Nanocomposite coatings based on crystalline TiC phase with 3-8 nm grain size embedded in an amorphous hydrocarbon a-C:H matrix are deposited by pulsed magnetron sputtering of Ti-target in Ar/C 2H 2 gas mixture ionized by pulse (50 kHz, 10 μs) low-energy (100-400 eV) electron beam. The effects of acetylene flow rate, substrate bias and ion current density on composition and hardness of the coatings have been investigated by XRD, XPS and indentation tests. The hardness of TiC/a-C:H coatings raised by 20 % then ion current density increased by 30 % due to increasing of electron beam current up to 1 A. Adhesive coatings with 5 μm thick, hardness of ~ 5-35 GPa and deposition rate of 1.4 1.9 μm/h have been obtained.

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18.

Инвентарный номер: нет.

   M 17


    Magnetic studies of intermetallic compounds Al3R (Al11R3) both in the solid and liquid states [Текст] / V. E. Sidorov, O. A. Gornov, V. A. Bykov, L. D. Son, V. G. Shevchenko, V. I. Kononenko, K. Yu. Shunyaev // Journal of Non-Crystalline Solids. - 2007. - Vol. 353, № 32-40. - С. 3094-3098

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ

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19.

Инвентарный номер: нет.

   M 78


    Modeling of the Structure and Electronic Structure of Condensed Phases of Small Fullerenes C28 and Zn@C28 / A. N. Enyashin, V. V. Ivanovskaya, Yu. N. Makurin, A. L. Ivanovskii // Physics of the Solid State. - 2004. - Vol. 46, № 8. - P1569-1573 : il. - Bibliogr. : p. 1572-1573 (23 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КОНДЕНСИРОВАННЫЕ ФАЗЫ -- ФУЛЛЕРЕНЫ
Аннотация: A comparative analysis of the stability factors and electronic structure of two possible crystalline forms of small fullerene C28 and endohedral fullerene Zn@C28 with diamond and lonsdaleite structures is performed using a cluster model. Atoms of elements that, when placed inside C28 cages, have no significant effect on the stability of free small-fullerene molecules are shown to be able to dramatically change the electronic properties and reactivity of the C28 skeleton and to be favorable for forming small-fullerene crystalline modifications, which are covalent crystals. In contrast, if the presence of foreign atoms inside C28 cages stabilizes the isolated nanoparticles, then molecular crystals (such as C60 fullerites) are formed due to weak van der Waals forces

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20.

Инвентарный номер: нет.

   S 12

    Sadovnikov, S. I.
    New Crystalline Phase in Thin Lead Sulfide Films / S. I. Sadovnikov, A. I. Gusev, A. A. Rempel // JETP Letters. - 2009. - Vol. 89, № 5. - P238-243 : il. - Bibliogr. : p. 243 (23 ref.)

ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КРИСТАЛЛИЧЕСКАЯ СТРУКТУРА -- ТОНКИЕ ПЛЕНКИ -- СУЛЬФИД СВИНЦА
Аннотация: The crystal structure of thin lead sulfide (PbS) films fabricated by hydrochemical deposition is studied by X ray diffraction analysis. It is established that both the synthesized PbS films and the same films annealed in the temperature interval of 293–423 K have a cubic (space group Fm m) crystal structure different from the B1 type structure. In this structure, sulfur (S) atoms are located not only in positions 4(b) (octahedral interstices of the face centered sublattice of lead (Pb) atoms) but also in positions 8(c), i.e., in tetrahedral interstices. The occupations of positions 4(b) and 8(c) by S atoms are ~0.84 and ~0.08, respectively. Long range order in the location of S atoms in positions of each type is absent, but correlations may be present. The new revealed structure of PbS films remains stable under a prolonged annealing in the temperature interval from 293 to 423 K

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