Theory of magnetic and structural ordering in iron clusters

Abstract

The structural properties of neutral iron clusters ${\mathrm{Fe}}_{\mathit{n}}$ (n\ensuremath{\le}4) are investigated using a first-principles, all-electron, linear-combination-of-Gaussian-orbitals method. The ground states are all ferromagnetic with highest-dimensional geometry. They exhibit a tendency toward enhanced bond length, narrower d-band widths, and maximum pairs of nearest-neighbor bonds. Such conditions are favorable for maximizing the energy gain for ferromagnetism, thereby stabilizing the ground-state geometry.