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