Journal of Physical Chemistry A, Vol.112, No.23, 5028-5033, 2008
Bonding of benzene with excited states of Fe-7
The interaction between high-spin Fe-7 clusters and a benzene molecule was studied using the BPW91/6-311++G(2d,2p) method. The Fe-7-C6H6 ground state has a T-shaped structure, similar to that of the benzene dimer, and a multiplicity M = 2S + 1 = 19 (S = total spin). The carbon atoms are bonded to a single equatorial iron atom, which experiences a dramatic decrease in its magnetic moment, from 3.1 to -0.8 mu(B); the magnetic moments of other Fe atoms are larger than those in the ground-state Fe-7 cluster. Such unexpected magnetic behavior of the cluster is crucial for adsorption of benzene.