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Electronic structure and properties of transition metal complexes MCH2 and M5 CH2 (M = Fe, Ni, Cu;) by density functional methods

✍ Scribed by Ramon M. Sosa; Patricia Gardiol


Book ID
114142147
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
858 KB
Volume
394
Category
Article
ISSN
0166-1280

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Electronic structure and properties of M
✍ Ramon M. Sosa; Patricia Gardiol πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 1013 KB

Density functional theory (DFT) calculations of the electronic structure and properties of Fe, Ni, and Cu carbonyls with one and five transition-element atoms are reported, due to their importance in heterogeneous catalysis (especially in Fischer-Tropsch synthesis). The local density approximation (