title: Bonding of benzene with excited States of Fe7.
abstract: The interaction between high-spin Fe7 clusters and a benzene molecule was studied using the BPW91/6-311++G(2d,2p) method. The Fe7-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 Fe7 cluster. Such unexpected magnetic behavior of the cluster is crucial for adsorption of benzene.
authors.affiliation: Departamento de Física y Química Teórica, DEPg. Facultad de Química, Universidad Nacional Autónoma de México, México D. F., C. P. 04510, México.
authors.forename: Israel
authors.initials: I
authors.lastname: Valencia
authors.forename: Victor
authors.initials: V
authors.lastname: Chávez
authors.forename: Miguel
authors.initials: M
authors.lastname: Castro