Electronic structure and chemical bonds in the Ti8C12 compound

Authors
Sofronov, AA Makurin, YN Ryzhkov, MV Ivanovskii, AL
Citation
Aa. Sofronov et al., Electronic structure and chemical bonds in the Ti8C12 compound, RUSS J C CH, 25(8), 1999, pp. 556-561
Citations number
17
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
RUSSIAN JOURNAL OF COORDINATION CHEMISTRY
ISSN journal
10703284 → ACNP
Volume
25
Issue
8
Year of publication
1999
Pages
556 - 561
Database
ISI
SICI code
1070-3284(199908)25:8<556:ESACBI>2.0.ZU;2-9
Abstract
The cluster discrete variational method is used to calculate the electronic structure of the Ti8C12 cluster in two different crystals with different m etal coordination modes. The relationships between the spatial. arrangement of the Ti and C centers and the electron-energy spectrum, atomic magnetic moments, electron-density distribution, and chemical bonds are considered f or these systems. It is established that the C-C interaction in the cluster s is stronger than the Ti-C bond.