Theoretical study of electronic structures and magnetic properties in iron clusters (n ⩽ 8)

Geometrical structures of the Fen clusters up to n = 8 are calculated at the BPW91/LanL2DZ level. The bond length, average binding energy, along with the magnetic moment per atom are calculated, together with vibrational frequency. The ground-state structures of iron clusters favor higher-dimensional configuration and higher coordination number. The average binding energy decreases monotonically with the increase of n, and closer to experimental values than other theoretical results. The magnetic moment per atom shows small oscillatory behavior with cluster size but remains in the vicinity of 3.0 μB/atom over this size range.