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The role of the Jahn–Teller distortions on the structural, binding, and magnetic properties of small Fe n clusters, n ≤7
Author(s) -
Castro Miguel
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)64:2<223::aid-qua9>3.0.co;2-y
Subject(s) - jahn–teller effect , bond length , chemistry , degenerate energy levels , magnetic moment , cluster (spacecraft) , metal , density functional theory , symmetry (geometry) , condensed matter physics , molecular physics , atomic physics , crystallography , computational chemistry , physics , quantum mechanics , crystal structure , geometry , ion , mathematics , organic chemistry , computer science , programming language
Small clusters of iron atoms, up to heptamers, were studied bydensity functional theory. The calculations performed were all‐electron andboth local and gradient‐dependent potentials were used. Most of thesymmetric or compact structures show degenerate electronic states which arestabilized, through Jahn–Teller distortions, in lower symmetry ormore open geometries. As the cluster size increases, the coordinationnumbers increase, the metal–metal bond strengths are reduced, and theequilibrium bond lengths are enlarged. This behavior accounts for theoccurrence of high magnetic moments on the atomic sites, which are coupledferromagnetically. © 1997 John Wiley & Sons, Inc. Int J QuantChem 64 : 223–230, 1997