Abstract
Complementary to the experimental studies on the magic Ar6Fe+ cluster [Bililign et al., J. Chem. Phys. 108 (1998) 6312], the geometry, magnetic properties, dynamical stability, and magnetic stability are studied in detail by using ab initio molecular orbital calculations. The geometry expected by experimentalists is confirmed. When Ar6 cluster is doped with Fe+, due to the charge transfer, the electronic shells in the Ar atoms are changed from closed to open, resulting in stronger interactions and producing a more compact structure. Because of orbital hybridizations, the Fe atom carries magnetic moment of only 3μB.
