Electronic structures of poly-cations and -anions of C60. Possible mechanisms of organic ferromagnetism

✍ Scribed by K. Yamaguchi; S. Hayashi; M. Okumura; M. Nakano; W. Mori

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 845 KB
• Volume: 226
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00738-1

✦ Synopsis

The ORHF and CAS CI calculations by MNDO and PM3 parametrizations are carried out for poly-cation and -anion states of CsO in order to elucidate bond alternations and changes of ground spin multiplicities by doping of electrons or holes. The singlet state is calculated to be more stable than the triplet state for the dianion of Cso, in accordance with a recent experiment. A threeband model is constructed of the t,, orbitals of C6n in order to examine the itinerant ferro-and antiferro-magnetism. Implications of the calculated results are discussed in relation to the organic ferromagnetism observed in the Ca,,.TDAE complex.