Broken inter-C60 bonds as the cause of magnetism in polymeric C60: a density functional study using C60 dimers.
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.
Ribas-Ariño
Jordi
J
Curioni
Alessandro
A
Andreoni
Wanda
W
Novoa
Juan J
JJ