Density functional study on the structure and stability of positive iron rare-gas complexes, Fe+Xn (X = Ar, Xe; n = 1-6)

The structures and atomization energies of positively charged complexes of iron with argon and xenon, Fe+Xn (X = Ar, Xe; n = 1-6) are investigated by density functional theory calculations. We explain the special stability of some of these complexes ("magic numbers") - that has been observed in previous laser ablation and multi-photon ionization experiments - and predict their geometries. © 2003 Elsevier Science B.V. All rights reserved.