Published March 2003 | Version v1
Journal article Metadata-only

Electronic structure and chemical bond in monoclinic and cubic Li2-xHxTiO3 (0≤x≤2)

Creators

  • 1. UrO RAN, Inst. Khimii Tverdogo Tela, Ekaterinburg (Russian Federation)

Description

The electronic structure and chemical bond if the lithium titanate Li2TiO3 and its patronized analogues - Li1.75H0.25TiO3 and H2TiO3 are studied through the LMTO linear method in the approximation of the strong bond and through the Huckel extended method. The effect of the protons on the electron spectrum characteristics and chemical bond stability in the monoclinic and cubic phases of the lithium titante is studied. The evaluation of the considered phases stability is presented on the basis of the cohesion energy calculations

Abstract (Russian)

Линейным методом ЛМТО в приближении сильной связи и расширенным методом Хюккеля исследована электронная структура и химическая связь титаната лития Li2TiO3 и его протонированных аналогов - Li1.75H0.25TiO3 и H2TiO3. Изучено влияние протонов на характеристики электронного спектра и прочность химической связи в моноклинных и кубических фазах титаната лития. На основе расчетов энергии когезии дается оценка устойчивости рассматриваемых фаз

Additional details

Additional titles

Original title (Russian)
Электронная структура и химическая связ' в Ли

Publishing Information

Journal Title
Zhurnal Strukturnoj Khimii
Journal Volume
44
Journal Issue
2
Journal Page Range
p. 210-215
ISSN
0136-7463
CODEN
ZSTKAI

INIS

Country of Publication
Russian Federation
Country of Input or Organization
Russian Federation
INIS RN
36038122
Subject category
S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Descriptors DEI
BINDING ENERGY; BOND LENGTHS; CHEMICAL BONDS; CHEMICAL COMPOSITION; CUBIC LATTICES; ELECTRONIC STRUCTURE; HYDROGEN COMPOUNDS; LATTICE PARAMETERS; LITHIUM COMPOUNDS; MONOCLINIC LATTICES; STABILITY; TITANATES
Descriptors DEC
ALKALI METAL COMPOUNDS; CRYSTAL LATTICES; CRYSTAL STRUCTURE; DIMENSIONS; ENERGY; LENGTH; OXYGEN COMPOUNDS; TITANIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS

Optional Information

Notes
14 refs., 6 figs., 3 tabs.