The structural properties of neutral iron clusters Feₙ (n{≤}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.
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Chen et al. (1991) studied this question.
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