title: Broken inter-C60 bonds as the cause of magnetism in polymeric C60: a density functional study using C60 dimers.
abstract: Bond breaking in C60-C60 dimeric units is believed to play an important role in the onset of magnetism in 2D polymeric C60. On the basis of density-functional theory, the calculations we present here provide further insight into this mechanism through a quantitative characterization of the bond-breaking processes in the isolated dumbbell-shaped C60 dimer. In particular, the analysis of the calculated potential energy surfaces for the low-lying singlet and triplet states identifies and locates the S0-T2 crossing point, which is crucial for the transition to a magnetic state to take place under thermal conditions. These results also suggest a possible new approach to the production of magnetic polymeric C60.
authors.forename: Jordi
authors.initials: J
authors.lastname: Ribas-Ariño
authors.forename: Alessandro
authors.initials: A
authors.lastname: Curioni
authors.forename: Wanda
authors.initials: W
authors.lastname: Andreoni
authors.forename: Juan J
authors.initials: JJ
authors.lastname: Novoa