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- Title
Electronic Structure and Chemical Bonding in Monoclinic and Cubic Li<sub>2-x</sub>H<sub>x</sub>TiO<sub>3</sub> (0≤ x ≤ 2).
- Authors
Zainullina, V. M.; Zhukov, V. P.; Denisova, T. A.; Maksimova, L. G.
- Abstract
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 effect 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.
- Subjects
LITHIUM titanate; ELECTRONIC structure; CHEMICAL bonds; HUCKEL molecular orbitals; MOLECULAR structure; QUANTUM chemistry
- Publication
Journal of Structural Chemistry, 2003, Vol 44, Issue 2, p180
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1023/A:1025530203737