Phys. Rev. Lett. 84, 2425–2428 (2000)Dimer to Monomer Phase Transition in Alkali-Metal Fullerides: Magnetic Susceptibility ChangesReceived 21 May 1999; published in the issue dated 13 March 2000 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)2-2 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. © 2000 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.84.2425
DOI:
10.1103/PhysRevLett.84.2425
PACS:
61.48.+c, 31.15.Ar, 31.15.Ew, 71.24.+q
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