1994年8月
ELECTRONIC-STRUCTURES OF POLY-CATIONS AND POLY-ANIONS OF C60 - POSSIBLE MECHANISMS OF ORGANIC FERROMAGNETISM
CHEMICAL PHYSICS LETTERS
- ,
- ,
- ,
- ,
- 巻
- 226
- 号
- 3-4
- 開始ページ
- 372
- 終了ページ
- 380
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1016/0009-2614(94)00738-1
- 出版者・発行元
- ELSEVIER SCIENCE BV
The ORHF and CAS CI calculations by MNDQ and PM3 parametrizations are carried out for poly-cation and -anion states of C60 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 C60, in accordance with a recent experiment. A three-band model is constructed of the t1u orbitals of C60 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 C60. TDAE complex.
- リンク情報
- ID情報
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- DOI : 10.1016/0009-2614(94)00738-1
- ISSN : 0009-2614
- Web of Science ID : WOS:A1994PC58700024