Abstract
The structural and electronic properties of iron clusters (n≤5) are studied using a Gaussian orbital local (nonlocal) spin-density method. Starting from n=2 and 3 with localized multiple d bonds and short equilibrium bond lengths, ≃2 Å, the bonding evolves towards a metallic s pattern with longer ’s and higher atomic magnetic moments. Ferromagnetic ground states are highly favored with the gain in magnetic energy promoting the close-packed structure (for n=3–4) or distortions into more open structures (for n=5).
- Received 11 November 1992
DOI:https://doi.org/10.1103/PhysRevB.47.10955
©1993 American Physical Society