Electronic structure and properties of M
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Ramon M. Sosa; Patricia Gardiol
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Article
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1996
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John Wiley and Sons
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English
β 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 (