Главная Новые поступления Описание Шлюз Z39.50

Базы данных


Труды сотрудников Института химии твердого тела УрО РАН - результаты поиска

Вид поиска
Каталог книг и продолжающихся изданий
Сводный каталог иностранных периодических изданий, имеющихся в библиотеках УрО РАН
Сводный каталог отечественных периодических изданий, имеющихся в библиотеках УрО РАН
Каталог диссертаций и авторефератов диссертаций УрО РАН
Каталог препринтов УрО РАН (1975 г. - )
Имидж-каталог отечественных книг (до 2010 г.)
Имидж-каталог иностранных книг (до 2010 г.)
Алфавитно-предметный указатель (АПУ) ЦНБ УрО РАН
Публикации об УрО РАН
Изобретения уральских ученых
Интеллектуальная собственность (статьи из периодики)
Нанотехнологии
Демидовские премии
Гибель династии Романовых
История Урала
Личная библиотека С. В. Вонсовского
Книжная коллекция Шубиных
Труды Института высокотемпературной электрохимии УрО РАН
Труды Института истории и археологии УрО РАН
Труды сотрудников Института горного дела УрО РАН
Труды сотрудников Института органического синтеза УрО РАН
Труды сотрудников Института теплофизики УрО РАН
Труды сотрудников Института химии твердого тела УрО РАН
Расплавы
Труды сотрудников ЦНБ УрО РАН
Публикации Черешнева В.А.
Публикации Чарушина В.Н.
Каталог библиотеки ИГД УрО РАН
Каталог библиотеки ИЭРиЖ УрО РАН
Электронная энциклопедия «Дискурсология»
Библиометрия
Область поиска
 Найдено в других БД:Труды Института высокотемпературной электрохимии УрО РАН (1)
Формат представления найденных документов:
полныйинформационныйкраткий
Отсортировать найденные документы по:
авторузаглавиюгоду изданиятипу документа
Поисковый запрос: (<.>A=Zainullina, V. M.$<.>)
Общее количество найденных документов : 26
Показаны документы с 1 по 26
1.
Инвентарный номер: нет.
   
   E 43

   
    Electronic structure and chemical bonding in polymorphs of bismuthsesquioxide [] / V. P. Zhukov, V. M. Zhukovsky, V. M. Zainullina, N. I. Medvedeva // Physics and chemistry of novel materials: 4th Bilateral Russian-German Symposium (Febr. 24-March 1, 1999): Progr. and abstr. - 1999. - С. 2.33
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СТРУКТУРА ЭЛЕКТРОННАЯ -- ЭЛЕКТРОННАЯ СТРУКТУРА -- СВЯЗИ ХИМИЧЕСКИЕ -- ХИМИЧЕСКИЕ СВЯЗИ -- Bi -- ВИСМУТ -- ЛМТО МЕТОД -- МЕТОД ХЮККЕЛЯ -- ВЗАИМОДЕЙСТВИЕ МЕЖАТОМНОЕ -- МЕЖАТОМНОЕ ВЗАИМОДЕЙСТВИЕ -- ХЮККЕЛЯ МЕТОД

Найти похожие
2.
Инвентарный номер: нет.
   
   Z 18

    Zainullina, V. M.
    Electronic structure and ionic conductivity in ZrO2, ZrO2-CaO, ZrO2-Y2O3 by the ab initio LMTO-TB supercell approach [] / V. M. Zainullina, V. P. Zhukov, V. M. Zhukovsky // Physics and chemistry of novel materials: 4th Bilateral Russian-German Symposium (Febr. 24-March 1, 1999): Progr. and abstr. - 1999. - С. 2.32
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
СТРУКТУРА ЭЛЕКТРОННАЯ -- ЭЛЕКТРОННАЯ СТРУКТУРА -- ПРОВОДИМОСТЬ ИОННАЯ -- ИОННАЯ ПРОВОДИМОСТЬ -- ЛМТО МЕТОД -- ZrO2 -- Zr -- ЦИРКОНИЙ -- ОКСИД ЦИРКОНИЯ -- ПРОВОДИМОСТЬ -- CaO -- ОКСИД КАЛЬЦИЯ -- Ca -- КАЛЬЦИЙ -- Y2O3 -- ОКСИД ИТТРИЯ -- Y -- ИТТРИЙ

Найти похожие
3.
Инвентарный номер: нет.
   
   E 43

   
    Electronic structure and chemical bonding in K2V3O8 [Текст] / V. M. Zainullina, V. L. Volkov, N. V. Podvalnaya, A. L. Ivanovskii // Journal of Structural Chemistry. - 2005. - Vol. 46, № 2. - С. 340-342. - Библиогр. : с. 342 (14 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ПОЛИВАНАДАТ КАЛИЯ -- ИОННАЯ ПРОВОДИМОСТЬ
Аннотация: The calculations of the electronic structure of layered polyvanadate K2V3O8 were made employing the spinpolarized tight-binding LMTO method. Calculated magnetic moment for K4V6O16 compound phase equals 1.97 мB. V-O interactions were established to be dominating in the chemical bonding generation in this polyvanadate according to the estimated crystal orbital overlap population. The covalent bonds V(2)-V(2) in V(2)2O7 groups and electron density localization on vanadium atoms in isolated pyramids V(1)O were found.

Полный текст
Найти похожие
4.
Инвентарный номер: нет.
   
   V 58

   
    Vibrational spectra of tin and lead cyanoferrate(II) and cyanoferrate(III) complexes [Текст] / T. A. Denisova, L. G. Maksimova, S. A. Kovyazina, E. V. Polyakov, V. M. Zainullina, N. A. Zhuravlev, V. G. Zubkov, A. P. Tyutyunnik, O. V. Koryakova // Zhurnal Neorganicheskoi Khimii. - 2004. - Vol. 49, № 9. - С. 1531-1537
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ

Найти похожие
5.
Инвентарный номер: нет.
   
   P 36

   
    Peculiarities of Chemical Binding in Anhydrous Lead(II) and Tin(II) Hexacyanoferrates(II,III) [Текст] / V. M. Zainullina, V. P. Zhukov, V. G. Zubkov, A. P. Tyutyunnik, L. G. Maksimova, T. A. Denisova // Journal of Structural Chemistry. - 2004. - Vol. 45, № 2. - С. 201-205. - Библиогр. : с. 205 (7 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННАЯ СТРУКТУРА -- ГЕКСАЦИАНОФЕРРАТЫ
Аннотация: The electronic structure and chemical binding of anhydrous lead and tin hexacyanoferrates(II,III) Pb2Fe(CN)6, Pb1.5Fe(CN)6, and Sn2Fe(CN)6 were studied by the linear muffm-tin orbital (tight binding approximation) and extended Hückel theory methods. The general tendencies of variation for the stability of the Pb–N, Sn–N, Fe–C, and C–N bonds were determined for Pb2Fe(CN)6, Pb1.5Fe(CN)6, and Sn2Fe(CN)6 crystals. Peculiarities of Pb(Sn)–N chemical interactions in the structure of the phases have been found

Полный текст
Найти похожие
6.
Инвентарный номер: нет.
   
   Z 18

    Zainullina, V. M.
    Electronic and magnetic structures and conductivity of strontium ferrite. An ab initio LSDA + U approach [Текст] / V. M. Zainullina, M. A. Korotin, V. L. Kozhevnikov // Russian Journal of Electrochemistry. - 2007. - Vol. 43, № 5. - С. 570-575. - Библиогр. : с. 575 (16 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ФЕРРИТ СТРОНЦИЯ -- ЭЛЕКТРОННАЯ СТРУКТУРА
Аннотация: Using the first-principle nonempirical linear muffin-tin orbital method in the tight-binding approximation (TB-LMTO) to the LSDA + U approximation, the electronic and magnetic structures and defect formation in strontium ferrite Sr3Fe2O6 are studied. It is found that Sr3Fe2O6 is a G type antiferromagnetic with the semiconductor electronic structure. The calculated band gap of 1.82 eV agrees well with experimental value (~2 eV). The ferrite spectrum corresponds to that of a semiconductor with a band gap of charge transfer. Iron ions in Sr3Fe2O6 are in a high-spin state and have configuration t2g↑3 eg↑2 eg↓1. The calculated local magnetic moment on the iron ions is 3.9μB. The presence of iron ions with a magnetic moment approaching 4μB in Sr3Fe2O6 is explained by strong hybridization of 3d orbitals of iron and 2p orbitals of oxygen. The high-spin state of iron ions is described by d5+d6L states with predominant contribution d6L, where L is a hole on oxygen. Based on ab initio LSDA + U calculations, various types and configurations of defects in the oxygen sublattice (oxygen vacancies, anti-Frenkel defects) are studied and a model for ionic transport in Sr3Fe2O6is proposed

Полный текст
Найти похожие
7.
Инвентарный номер: нет.
   
   O-97

   
    Oxide ceramics BIMEVOX: Conductivity, structure, and chemical bond [Текст] / V. M. Zhukovskii, Yu. V. Emel'yanova, R. R. Shafigina, S. A. Petrova, V. M. Zainullina, E. S. Buyanova // Russian Journal of Electrochemistry. - 2007. - Vol. 43, № 4. - С. 443-447. - Библиогр. : с. 447 (4 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ВАНАДАТ ВИСМУТА -- КИСЛОРОДНО-ИОННЫЕ ПРОВОДНИКИ -- КВАНТОВО-ХИМИЧЕСКИЕ РАСЧЕТЫ
Аннотация: The processes of synthesis, ranges of stable existence, structure, and migration characteristics of complex oxides of the BIMEVOX series are studied experimentally and theoretically.

Полный текст
Найти похожие
8.
Инвентарный номер: нет.
   
   Z 18

    Zainullina, V. M.
    Electronic structure, chemical bonding and properties of Sn1-xMxO2, M = As, Sb, Bi, V, Nb, Ta (0.0 = x = 0.25) [Текст] / V. M. Zainullina // Physica B: Condensed Matter (Amsterdam, Netherlands). - 2007. - Vol. 391, № 2. - С. 280-285
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ

Найти похожие
9.
Инвентарный номер: нет.
   
   O-97

   
    Oxide ion conductors of the BIMEVOX family: synthesis, structure, and conductivity [Text] / Yu. V. Emel'yanova, R. R. Shafigina, E. S. Buyanova, V. M. Zhukovskii, V. M. Zainullina, S. A. Petrova // Russian Journal of Physical Chemistry. - 2006. - Vol. 80, № 11. - P1725-1730. - Библиогр. : с. 1730 (13 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ИОННЫЕ ПРОВОДНИКИ -- КВАНТОВО-ХИМИЧЕСКИЕ РАСЧЕТЫ
Аннотация: The synthesis, stable existence regions, structure, and migration characteristics of complex oxides of the BIMEVOX family were studied experimentally and theoretically. The temperature, composition, and oxygen partial pressure dependences of the conductivity of the samples obtained were determined. The contribution of oxide ion transport decreased as the temperature and oxygen partial pressure lowered. Quantum-chemical calculations of β-Bi4V2O11and γ-Bi4V2O11 were performed to analyze the relative stabilities of the phases and the influence of dopants

Полный текст
Найти похожие
10.
Инвентарный номер: нет.
   
   Z 18

    Zainullina, V. M.
    Electronic structure and properties of strontium ferrite Sr3Fe2O6 [Text] / V. M. Zainullina, M. A. Korotin, V. L. Kozhevnikov // European Physical Journal B: Condensed Matter Physics. - 2006. - Vol. 49, № 4. - P425-431. - Библиогр. : с. 431 (18 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННАЯ СТРУКТУРА -- ФЕРРИТ СТРОНЦИЯ
Аннотация: The electronic structure of strontium ferrite Sr3Fe2O6 was calculated using the tight-binding linear muffin-tin orbital method (TB LMTO) in the local spin density approximation of density functional theory with Coulomb correlations correction (LSDA+U). The semiconducting character of the spectrum with charge transfer energy gap of 1.82 eV was obtained in reasonably good agreement with experimental data. The iron ions are found to be in the high spin state. The calculated value of the local spin magnetic moment of Fe3+ ion is 3.94 μB which is not typical for trivalent iron ion in the high spin state. It is shown that the strong hybridization between Fe3d and O2p orbitals favors the d6L configuration of Fe3+ ion, where L is a hole in the oxygen p shell. The mechanism of oxygen transport in ferrite is discussed basing on the total energy calculations of the different spatial configurations of oxygen vacancies

Полный текст
Найти похожие
11.
Инвентарный номер: нет.
   
   Z 18

    Zainullina, V. M.
    Investigation of the Electronic Structure and Chemical Bonding of Lead Hexacyanoferrate(III) [Text] / V. M. Zainullina, M. A. Korotin, L. G. Maksimova // Physics of the Solid State. - 2004. - Vol. 46, № 10. - P1836-1841. - Bibliogr. : p. 1840-1841 (18 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННАЯ СТРУКТУРА -- ГЕКСАЦИАНОФЕРРАТЫ
Аннотация: The electronic structure of lead hexacyanoferrate(III) is calculated by the ab initio tight-binding linear muffin-tin orbital (TB-LMTO) method in the LSDA + U approximation. The influence of vacancies in the lead sublattice on the electronic spectrum, chemical bonding, and magnetic properties of the Pb1.5Fe(CN)6 phase is investigated. Analysis of the electronic spectrum shows that this compound is characterized by semi-conductor conductivity. It is demonstrated that the semiconductor gap is associated with the charge ordering of iron(III) ions.

Полный текст
Найти похожие
12.
Инвентарный номер: нет.
   
   T 44

   
    The electronic structure and properties of Ni1-xLixO1-y (0=x=1/4, 0=y=1/8) [Текст] / V. M. Zainullina, M. A. Korotin, Yu. P. Zaikov, N. I. Shurov // Solid State Sci. - 2004. - Vol. 6, № 10. - С. 1139-1148
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ

Найти похожие
13.
Инвентарный номер: нет.
   
   S 61

    Zhukov, V. P.
    First-principles calculations of the electronic structure of fluorite-type crystals (CaF2, BaF2, SrF2, and PbF2) containing Frenkel defects. Analysis of optical and transport properties [Text] / V. P. Zhukov, V. M. Zainullina // Physics of the Solid State. - 1998. - Vol. 40, № 11. - P1827-1832 : il. - Bibliogr. : p. 1832 (36 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННАЯ СТРУКТУРА -- ФТОРИДЫ ЩЕЛОЧНОЗЕМЕЛЬНЫХ ЭЛЕМЕНТОВ -- ДЕФЕКТ ФРЕНКЕЛЯ -- ЛМТО МЕТОД
Аннотация: The electronic structure of the alkali-earth fluorides CaF2, BaF2, SrF2, and PbF2 with Frenkel defects is investigated in the tight-binding approximation by the LMTO method. The defect formation and migration energies are calculated. The electronic structure and optical excitations of a H center in a defective fluorite structure are examined. It is shown on the basis of calculations of the binding energies that CaF2, BaF2, and SrF2 are ionic compounds, while the chemical bond in PbF2 is partially covalent. Possible methods of displacement of interstitial fluorine atoms that lead to the observed optical spectra of an H center are investigated

Полный текст
Найти похожие
14.
Инвентарный номер: нет.
   
   E 43

   
    Electronic structure and chemical bonding in Sr4Nb17O26 / V. M. Zainullina, V. P. Zhukov, V. G. Zubkov, A. P. Tyutyunnik // Journal of Structural Chemistry. - 1998. - Vol. 39, № 5. - P627-635 : il. - Bibliogr. : p. 634-635 (15 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ОКСОНИОБАТ СТРОНЦИЯ -- МЕТОД ЛМТО
Аннотация: The electronic structure of oxoniobate Sr4Nb17026 is studied by the linear muffin-tin orbital (LMTO) method. It is shown that the high-energy conduction band consists of the Nb4d states and the hybridized valence band is formed by the Nb4d and 02p states. The band structure of this compound is characterized by superposition of the bands of the 2p states of perovskite oxygen atoms and the 4d states of monoxide niobium atoms. The degree of oxidation of the perovskite and monoxide niobium atoms is + 5 and + 2.56, respectively. Chemical bonding is analyzed using the electron localization function and model Hiickel calculations. The niobium-oxygen bond is shown to be the strongest. The Fermi level is localized in the vicinity of the bottom of the niobium antibonding state band, which explains the existence of Sr4-xNb17026 in the homogeneity region corresponding to 0 < x < 0.3

Полный текст
Найти похожие
15.
Инвентарный номер: нет.
   
   E 43

   
    Electronic structure and chemical bonding in bismuth sesquioxide polymorphs / V. P. Zhukov, V. M. Zhukovskii, V. M. Zainullina, N. I. Medvedeva // Journal of Structural Chemistry. - 1999. - Vol. 40, № 6. - P831-837 : il. - Bibliogr. : p. 837 (23 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЛМТО МЕТОД -- ОКСИД ВИСМУТА
Аннотация: The electronic structure of the alfa-Bi203 . beta-Bi203 and gamma-Bi203 phases was investigated by the ab initio sell-consistent LMTO method in a tight bindbtg approximation attd by the sent iempbical Hiickel method. The total and partial densities of states and Mulliken overlap populations were obtained. The stability of bismuth oxide polymorphs is discussed based on the results of the total energy calculations for crystals. An analysis of chemical bonding shows that the Bi-O interaction plays the leading role. The Bi-Bi metallic bond is absent. Mechanisms of oxygen ion migration and possible stabilization of the structure of the supelionic conductor beta-Bi20 3 are discussed

Полный текст
Найти похожие
16.
Инвентарный номер: нет.
   
   E 43

   
    Electronic structure and ionic in calcium- and zirconium dioxide / V. M. Zainullina, V. P. Zhukov, V. M. Zhukovskii, N. I. Medvedeva // Journal of Structural Chemistry. - 2000. - Vol. 41, № 2. - P185-193 : il. - Bibliogr. : p. 192-193 (32 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ОКСИД ЦИРКОНИЯ -- ОКСИД КАЛЬЦИЯ -- ТВЕРДЫЕ РАСТВОРЫ
Аннотация: The electronic structure, chemical bonding, and ionic transport were investigated for ZrO2 polymolphs and solid solutions ZrO2-CaO and ZrO2-Y203 using the LMTO ab initio self-consistent method in a tight binding approximation and Hiickel's semiempiriical method. In stabilized zirconium dioxide, ionic conductivity is mainly due to vacancies in the oxygen sublattice. The mechanism of stabilization of the fluorine structure by calcium and yttrium intpurities is considered. The nonlinear variation of the ionic conductivitv of ZrO2 is interpreted as a function of the phase composition of solid solutions. The clustetization is first supported by ab initio calculations

\\\\Expert2\\nbo\\Journal of Structural Chemistry\\2000, V. 41, N 2, P.185-193.pdf
Найти похожие
17.
Инвентарный номер: нет.
   
   I-98

    Ivanovskii, A. L.
    Chemical binding and electronic structure of fluorite-like zirconium oxynitrides / A. L. Ivanovskii, V. M. Zainullina, S. V. Okatov // Journal of Structural Chemistry. - 2000. - Vol. 41, № 4. - P553-559 : il. - Bibliogr. : p. 559 (27 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ОКСИНИТРИДЫ ЦИРКОНИЯ -- ФЛЮОРИТОПОДОБНАЯ СТРУКТУРА
Аннотация: The electronic energy structures of fluorite-like (F) zirconium dioxynitrides F-ZrO2-xNy in Zr-O-N systems were studied by the linear muffin-tin orbital--tight binding (LMTO-TB) ab initio band structure method. The electronic structures of defects (nitrogen atoms and anion vacancies) and their effect on the band structure of F-ZrO2 are discussed; defect clustering and probable reasons for structural ordering in the F-ZrO2-xNy phases are analyzed. Interatomic interaction indices are estimated in terms of Hiickel's semi-empirical band structure method. The cubic structure of zirconium dioxynitrides is stabilized by the formation of new bonding hybrid Zrd-Np states; the role of anion vacancies reduces to providing the optimal population of these states

\\\\expert2\\NBO\\Journal of Structural Chemistry\\2000, V. 41, N 4, p.553-559.pdf
Найти похожие
18.
Инвентарный номер: нет.
   
   Z 18

    Zainullina, V. M.
    Quantum-chemical calculation of the electronic structure and ionic conductivity of lead hexaferrite with a magnetoplumbite structure / V. M. Zainullina, V. P. Zhukov, V. M. Zhukovskii // Journal of Structural Chemistry. - 2001. - Vol. 42, № 5. - P705-710 : il. - Bibliogr. : p. 710 (18 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КВАНТОВО-ХИМИЧЕСКИЕ РАСЧЕТЫ -- ГЕКСАФЕРРИТ СВИНЦА -- ИОННАЯ ПРОВОДИМОСТЬ
Аннотация: The ab initio linear muffin-tin orbital method in a tight binding approximation (LMTO-TB) and semiempirical extended Hückel theory (EHT) were used to study the electronic structure, chemical binding, and ion conductivity of hexaferrite PbFe12O19. The analysis of chemical bonds showed that Fe–O interactions play the dominant role in the chemical bonding in hexagonal ferrites, the covalent component of the Pb–O bond being insignificant. The metallic Fe–Fe bonds have been found. The predicted increased mobility of Pb2+ ions in the structure of magnetoplumbite agrees well with the experimental parameters of lead diffusion and ion–electron conductivity in PbFe12O19. The mechanism of migration of lead ions in the structure of the hexaferrite is discussed

Полный текст
Найти похожие
19.
Инвентарный номер: нет.
   
   E 43

   
    Electronic structure and chemical bonding in monoclinic and cubic Li2-xHxTiO3 (0 / V. M. Zainullina, V. P. Zhukov, T. A. Denisova, L. G. Maksimova // Journal of Structural Chemistry. - 2003. - Vol. 44, № 2. - P180-186 : il. - Bibliogr. : p. 186 (14ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЭЛЕКТРОННАЯ СТРУКТУРА -- ТИТАНАТ ЛИТИЯ -- РАСЧЕТЫ ЭЛЕКТРОННЫХ СПЕКТРОВ -- МЕТАТИТАНОВАЯ КИСЛОТА
Аннотация: The linear "muffin-tin" orbitals method in a tight binding approximation and extended Huckel theory are used to study the electronic structure and chemical bonding of lithium titanate (Li2TiO3) and its protonated analogs (Li1:75H0:25TiO3 and H2TiO3). The e ect of protons on electron spectrum characteristics and bond strength are investigated for the monoclinic and cubic phases of lithium titanate. Phase stability is evaluated by cohesion energy calculations

Полный текст
Найти похожие
20.
Инвентарный номер: нет.
   
   Z 18

    Zainullina, V. M.
    Defect Clusterization and Transport Properties of Oxide and Fluoride Ionic Conductors with Fluorite Structure: Quantum-Chemical Approach / V. M. Zainullina, V. P. Zhukov // Physics of the Solid State. - 2001. - Vol. 43, № 9. - P1686-1699 : il. - Bibliogr. : p. 1699 (67 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ТРАНСПОРТНЫЕ СВОЙСТВА -- ПРОВОДНИКИ ОКСИДНЫЕ -- ПРОВОДНИКИ ИОННЫЕ -- КЛАСТЕРИЗАЦИЯ
Аннотация: Systematic studies of the effect of point defects on the electronic structure, chemical bond, and ionic conduction of classical ionic conductors MeF2 (Me = Ca, Sr, Ba, Pb), ZrO2–CaO, ZrO2–Y2O3, and delta-Bi2O3 are carried out using the nonempirical LMTO method in the tight-binding approximation and using Huckel’s semiempirical method. The energies of formation and interaction of anti-Frenkel defects are calculated. The effect of defect clusterization in these compounds is detected. This effect is responsible for the emergence of the superionic state and anomalous physicochemical properties of the given solid electrolytes. The nature of instability of the fluorite structure is studied, and methods of its stabilization are proposed. The mechanisms and energetics of ionic transport in oxide and fluoride conductors with fluorite structure are investigated

Полный текст
Найти похожие
21.
Инвентарный номер: нет.
   
   Z 18

    Zainullina, V. M.
    Specific Features of the Formation of Oxygen Defects in the SrFeO2.5 Ferrate with a Brownmillerite Structure / V. M. Zainullina, I. A. Leonidov, V. L. Kozhevnikov // Physics of the Solid State. - 2002. - Vol. 44, № 11. - P2063-2066 : il. - Bibliogr. : p. 2066 (20 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ФЕРРАТ СТРОНЦИЯ -- ДЕФЕКТНЫЕ ОКСИДЫ
Аннотация: The electronic structure and chemical bonding in the Sr2Fe2O5 strontium ferrate are investigated in the framework of the ab initio linear-muffin-tin-orbital tight-binding representation and extended Hukcel calculations. Models of defect formation (oxygen vacancies and anti-Frenkel defects) in the brownmillerite structure are considered. A model of ion transfer in strontium ferrate is proposed reasoning from the results of the calculations

Полный текст
Найти похожие
22.
Инвентарный номер: нет.
   
   E 43

   
    Electronic Structure and the Optical and Photocatalytic Properties of Anatase Doped with Vanadium and Carbon / V. M. Zainullina, V. P. Zhukov, V. N. Krasil'nikov, M. Yu. Yanchenko, L. Yu. Buldakova, E. V. Polyakov // Physics of the Solid State. - 2010. - vol. 52, № 2. - P271-280 : il. - Bibliogr. : p. 279-280 (45 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
АНАТАЗ -- ВАНАДИЙ -- КАРБОН -- ФОТОКАТАЛИТИЧЕСКИЕ СВОЙСТВА -- ЭЛЕКТРОННАЯ СТРУКТУРА
Аннотация: The electronic structures of undoped anatase and anatase doped with carbon and vanadium have been calculated using the ab initio tight binding linear muffin tin orbital (TB-LMTO) method in the LSDA + U approximation. It has been shown that the doping of TiO2 leads to the formation of narrow bands of the C and V impurity states in the band gap. The calculations of the imaginary part of the dielectric function have made it possible to estimate the intensity of the optical absorption. It has been established that the doping with vanadium and carbon leads to optical absorption in the visible range and to an increase in the absorption in the ultraviolet range up to 4 eV. This should result in an increase in the photocatalytic activity on the surface of the doped anatase. The experimental determination of the photocatalytic activity of whiskers of the anatase doped with carbon and vanadium in the reaction of hydroquinone oxidation has confirmed the increase in the activity of the doped materials under exposure to ultraviolet, visible, and blue light. The phenomenon of dark catalysis in the anatase doped with carbon and vanadium has been interpreted within the concept of low-energy electronic excitations between the impurity levels of carbon

Полный текст
Найти похожие
23.
Инвентарный номер: нет.
   
   Z 18

    Zainullina, V. M.
    Electronic Structures, Chemical Bonding, and Defect Formation in Mixed Cyanoferrates M2Cu[Fe(CN)6] (M=Na, K, Rb, and Cs) / V. M. Zainullina, E. V. Polyakov, L. G. Maksimova // Russian Journal of Coordination Chemistry. - 2007. - Vol. 33, № 7. - P493-500 : il. - Bibliogr. : p. 500 (18 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЦИАНОФЕРРАТЫ -- ЩЕЛОЧНЫЕ МЕТАЛЛЫ
Аннотация: The effect of the alkali metal nature on the electronic structures and chemical bonding in mixed cyanoferrates M2Cu[Fe(CN)6](M = Na, K, Rb, and Cs) was studied by ab initio tight-binding linear muffin-tin orbital (TB-LMTO) method (in the spin-polarized implementation) and the extended Hückel molecular orbital (EHMO) method. It was found that the X-ray photoelectron spectra of the ferrimagnetic compounds Na2Cu[Fe(CN)6] (I),K2Cu[Fe(CN)6] (II),Rb2Cu[Fe(CN)6](III), and Cs2Cu [Fe(CN)6](IV) are similar. The magnetic moments on Cu2+ and iron ions remain virtually constant in compounds I–IV(μ(Cu)≈0.9μB,μ(Fe)<−0.06μB). Analyses of the electron density maps and the bond overlap populations showed that the cubic frameworks of cyanoferrates are built from stable fragments …–Fe–C≡N–Cu–…. The bond strength in these fragments decreases substantially in the order C–N→Fe-C→Cu–N and only slightly in the order IV→III→II→I. The calculated total energies of the cyanoferrates Cs2–xCu[Fe(CN)6], CsHCu[Fe(CN)6], and NaHCu[Fe(CN)6] for different concentrations and configurations of defects (cesium vacancies and hydrogen substitution defects) suggest mutual repulsion of defects. This repulsion is responsible for the experimentally observed lowering of the ionic conductivity with an increase in the defect concentration in the mixed cyanoferrates

Полный текст
Найти похожие
24.
Инвентарный номер: нет.
   
   E 43

   
    Electronic Structure and Chemical Bonding in Oxygen Conductors β-Bi4V2O11 and γ-Bi4V2O11 / V. M. Zainullina, V. M. Zhukovskii, E. S. Buyanova, Yu. V. Emel’yanova // Russian Journal of Inorganic Chemistry. - 2007. - Vol. 52, № 2. - P225-232 : il. - Bibliogr. : p. 232 (14 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КИСЛОРОДНЫЕ ПРОВОДНИКИ (СТРУКТУРНЫЕ ПАРАМЕТРЫ) -- ВАНАДАТ ВИСМУТА
Аннотация: Ab initio calculations of the electron density are fulfilled for bismuth vanadate polymorphs: β-Bi4V2O11 and γ-Bi4V2O11. A semiconductor-type spectrum is obtained for both phases. The calculated bandgap value decreases in the direction from the β to γ phase. Chemical bond analysis shows an increase in the strength of covalent interactions in the series of Bi–V, Bi–O, and V–O bonds. The V–O bond strength in β-Bi4V2O11 is appreciably higher than in the γ phase. The relatively weak binding of oxygen in the tetragonal structure of γ-Bi4V2O11 confirms the possibility of easier oxygen transport in the γ phase than in the β phase. The stability of the bismuth vanadate polymorphs and the oxygen-disorder features in the γ-Bi4V2O11 structure are discussed using the results of calculation of the total energies of the phases. Bond overlap population analysis explains the existence of the homogeneous range and the feasibility of doping β-Bi4V2O11 and γ-Bi4V2O11. The possibility of using four- and five-charged d cations as stabilizers of the crystal structure of bismuth vanadates is discussed

Полный текст
Найти похожие
25.
Инвентарный номер: нет.
   
   Z 18

    Zainullina, V. M.
    Quantum-Chemical Modeling of the Electronic Structure and Chemical Bond of Sn0.875M0.125 O2 (M = Cr, Mn, Co) / V. M. Zainullina // Russian Journal of Inorganic Chemistry. - 2009. - Vol. 54, № 1. - P100-114 : il. - Bibliogr. : p. 114 (21 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КВАНТОВО-ХИМИЧЕСКОЕ МОДЕЛИРОВАНИЕ -- ПЕРЕХОДНЫЕ МЕТАЛЛЫ
Аннотация: The electronic structure of the Sn0.875M0.125O2 compounds (M = Cr, Mn, Co) with a rutile structure and magnetic moments of the transition metal atoms in them were calculated by the ab initio spin-polarized linear muffin-tin orbital method. The electron density and electron localization function maps for these compounds were constructed. Based on these data, the effect of the composition of these phases on the electronic spectrum, chemical bond, and magnetic and transport properties were analyzed

Полный текст
Найти похожие
26.
Инвентарный номер: нет.
   
   S 98

   
    Synthesis and Photocatalytic Activity of Ti[1 – x]VxO[2 – y]Cy Whiskers in Hydroquinone Oxidation in Aqueous Solutions / V. N. Krasil'nikov, A. P. Shtin, O. I. Gyrdasova, E. V. Polyakov, L. Yu. Buldakova, M. Yu. Yanchenko, V. M. Zainullina, V. P. Zhukov // Russian Journal of Inorganic Chemistry. - 2010. - Vol. 55, № 8. - P1184-1191 : il. - Bibliogr. : p. 1190-1191 (28 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ФОТОКАТАЛИТИЧЕСКАЯ АКТИВНОСТЬ -- ГИДРОХИНОН -- ВАНАДИЙ
Аннотация: Ti1–xVxO2–yCy (0 ≤ x ≤ 0.10 and x = 0.50) whiskers having the anatase structure were synthesized via thermolysis of vanadium doped titanium glycolate of composition Ti1–xVx(OCH2CH2O)2 (0 ≤ x ≤ 0.10 and x = 0.50). The starting reagents used to prepare Ti1–xVx(OCH2CH2O)2 were mixtures of coprecipitated titanium and vanadyl hydroxides, which were heated in ethylene glycol at T ≤ 200°C: (1 – x)TiO(OH)2 + xVO(OH)2 + 2HOCH2CH2OH = Ti1–xVx(OCH2CH2O)2 + 3H2O↑. Thermolysis of vanadium doped titanium glycolate in various gas media over a wide range of temperatures is useful to prepare titania samples doped with both vanadium and carbon to form a phase of the general composition Ti1 – xVxO2 – yCy whiskers prepared by thermolyzing Ti1 – xVx(OCH2CH2O)2 in air at 450°C were found to have a high photocatalytic activity in hydroquinone oxidation in aqueous solutions irradiated in the UV spectral range; the photocatalyst’s activity increases with increasing vanadium concentration. When hydroquinone was irradiated in the blue, the maximal catalytic activity was discovered in a sample of composition Ti0.50V0.50O2–yCy. Quantum chemical calculations support experimental data that the double doping of titania (Ti1–xVxO2–yCy) enhances its photocatalytic activity compared to undoped anatase or anatase doped in one sublattice: Ti1–xVxO2 and TiO2–yCy alytic activity compared to undoped anatase or anatase doped in one sublattice: Ti1–xVxO2 and TiO2–yCy.

Полный текст
Найти похожие
 
Описание базы данных
Стандартный
По словарю
Расширенный
ГРНТИ-навигатор
Статистика обращений

Сиглы отделов ЦНБ УрО РАН


  бр.ф. - Бронированный фонд

  бф - Научно-библиографический отдел

  БХЛ - Фонд художественной литературы

  ИИиА -Фонд исторической литературы в ЦНБ УрО РАН

  ИМЕТ -Отдел ЦНБ в Институте металлургии УрО РАН

  кх - Отдел фондов (книгохранениe)

  МБА - Межбиблиотечный абонемент

  мф - Методический фонд

  ок - Отдел научной каталогизации

  оку - Отдел комплектования и учета

  орф - Обменно-резервный фонд

  пф - Читальный зал деловой и патентной информации

  рк - Фонд редкой книги

  ч/з - Главный читальный зал

  эр - Зал электронных ресурсов

  

Сиглы библиотек институтов и НЦ УрО РАН
© Международная Ассоциация пользователей и разработчиков электронных библиотек и новых информационных технологий
(Ассоциация ЭБНИТ)
Яндекс.Метрика