Dimer to monomer phase transition in alkali-metal fullerides: magnetic susceptibility changes
Ab initio calculations have been employed to investigate the peculiar change in magnetic property (from diamagnetic to paramagnetic) of the dianionic C60-dimer phase in a rapidly cooled AC60 samples ( A: alkali metal). We first note that the triplet state of (C60)-22 which was never considered previously is nearly degenerate with the singlet state, and the transition barrier between the two states is reasonably small. This explains the susceptibility increase with an increase in temperature and the magnetic phase transition in the process of the dimer to monomer phase transition.
Kim
KS
National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, Pohang 790-784, Korea.
Park
JM
Kim
J
Suh
SB
Tarakeshwar
P
Lee
KH
Park
SS