Electronic Effects on the Stability of Isomeric Alkyl Transition Metal Compounds‡

2001 ◽  
Vol 20 (23) ◽  
pp. 4887-4895 ◽  
Author(s):  
Jeremy N. Harvey
1956 ◽  
Vol 24 (6) ◽  
pp. 1269-1269 ◽  
Author(s):  
Philip George ◽  
D. S. McClure ◽  
J. S. Griffith ◽  
L. E. Orgel

1990 ◽  
Vol 186 ◽  
Author(s):  
A. E. Carlsson

AbstractThe energetic factors leading to the stability of complex structures in Al-rich transition-metal compounds are analyzed via ab-initio band-theoretic total-energy calculations comparing the Al12W and Cu3Au structures. For nearly half-filled d-bands, the Al12W structure is preferred by 1 eV per transition-metal atom or more. The preference for complex structures results from effects related to the shape of the d-projected electronic density of states, which are found to be more important than atomic-size effects, and are directly related to the complexity of the structure.


1980 ◽  
Vol 34 (1) ◽  
pp. 45-50 ◽  
Author(s):  
A.Nørlund Christensen ◽  
S.E. Rasmussen ◽  
G. Thirup

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