Alessandro Curioni, Wanda Andreoni
Synthetic Metals
Bond breaking in C 60-C 60 dimeric units is believed to play an important role in the onset of magnetism in 2D polymeric C 60. 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 C 60 dimer. In particular, the analysis of the calculated potential energy surfaces for the low-lying singlet and triplet states identifies and locates the S 0-T 2 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 C 60. © 2005 American Chemical Society.
Alessandro Curioni, Wanda Andreoni
Synthetic Metals
Barry Robson, Tiziana Mordasini, et al.
Journal of Proteome Research
Jorge Kohanoff, Wanda Andreoni, et al.
Chemical Physics Letters
Dominik Fischer, Wanda Andreoni, et al.
Chemical Physics Letters