The role of the Jahn–Teller distortions on the structural, binding, and magnetic properties of small Fen clusters, n≤7

✍ Scribed by Miguel Castro

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 259 KB
• Volume: 64
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)64:2<223::aid-qua9>3.0.co;2-y

✦ Synopsis

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.