Analysis of bonding and d-electron count in the transition-metal carbides and transition-metal-silicide carbides with discrete linear M-C-M units (M = Cr, Fe, Re) by electronic structure calculations
Creators
- 1. North Carolina State Univ., Raleigh, NC (United States). Dept. of Chemistry
Description
Electronic structures of the silicide carbides Tm2Fe2Si2C, Th2Re2Si2C, and ThFe2SiC and the carbide Ho2Cr2C3 were calculated, using the extended Hueckel tight binding method, to probe the d-electron counts of their transition metal atoms M (Cr, Fe, Re) the bonding of their linear M-C-M (M = Cr, Fe, Re) units. The nature of the short interlayer X hor-ellipsis X (X = C, Si) bonds in Tm2Fe2Si2C, Th2Re2Si2C, and Ho2Cr2C3 was also examined. The study shows that the M-C bonds of the M-C-M units exist as double bonds. There is significant bonding in the interlayer Si hor-ellipsis Si contacts of the silicide carbides R2M2Si2C (M = Fe, Re). The transition-metal atoms exist as d10 ions in Tm2Fe2Si2C and Th2Re2Si2C. The d-electron count is slightly lower than d10 in ThFe2SiC and close to d5 in Ho2Cr2C3
Additional details
Publishing Information
- Journal Title
- Inorganic Chemistry
- Journal Volume
- 38
- Journal Issue
- 9
- Journal Page Range
- p. 2204-2210
- ISSN
- 0020-1669
- CODEN
- INOCAJ
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 30046185
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- CHEMICAL BONDS; CHROMIUM CARBIDES; ELECTRONIC STRUCTURE; HOLMIUM CARBIDES; IRON CARBIDES; RHENIUM CARBIDES; SILICON CARBIDES; THORIUM CARBIDES; THULIUM CARBIDES
- Descriptors DEC
- ACTINIDE COMPOUNDS; CARBIDES; CARBON COMPOUNDS; CHROMIUM COMPOUNDS; HOLMIUM COMPOUNDS; IRON COMPOUNDS; RARE EARTH COMPOUNDS; RHENIUM COMPOUNDS; SILICON COMPOUNDS; THORIUM COMPOUNDS; THULIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS
Optional Information
- Funding organization
- USDOE, Washington, DC (United States)