title: Is fullerene C60 large enough to host a multiply bonded dimetal?
abstract: Some dimetal fullerenes M 2@C 60 (M = Cr, Mo, W) have been studied with computational quantum chemistry methods. The transition metal diatomic molecules Cr 2, Mo 2, W 2 form exohedral complexes with C 60, while U 2 forms a highly symmetric endohedral compound and it is placed in the center of the C 60 cavity. This highly symmetric structure is an artifact due to the small size of the C 60 cavity, which constrains U 2 at the center. If a larger cavity is used, like C 70 or C 84, U 2 preferentially binds the internal walls of the cavity and the U-U bond no longer exists.
authors.affiliation: Department of Physical Chemistry, University of Geneva, 30 Quai Ernest Ansermet, CH-1211 Geneva, Switzerland.
authors.forename: Ivan
authors.initials: I
authors.lastname: Infante
authors.forename: Laura
authors.initials: L
authors.lastname: Gagliardi
authors.forename: Gustavo E
authors.initials: GE
authors.lastname: Scuseria