ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Small clusters of iron atoms, up to heptamers, were studied by density functional theory. The calculations performed were all-electron and both local and gradient-dependent potentials were used. Most of the symmetric or compact structures show degenerate electronic states which are stabilized, through Jahn-Teller distortions, in lower symmetry or more open geometries. As the cluster size increases, the coordination numbers increase, the metal-metal bond strengths are reduced, and the equilibrium bond lengths are enlarged. This behavior accounts for the occurrence of high magnetic moments on the atomic sites, which are coupled ferromagnetically. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 223-230, 1997
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
