論文

査読有り
1994年8月

ELECTRONIC-STRUCTURES OF POLY-CATIONS AND POLY-ANIONS OF C60 - POSSIBLE MECHANISMS OF ORGANIC FERROMAGNETISM

CHEMICAL PHYSICS LETTERS
  • K YAMAGUCHI
  • ,
  • S HAYASHI
  • ,
  • M OKUMURA
  • ,
  • M NAKANO
  • ,
  • W MORI

226
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
DOI
https://doi.org/10.1016/0009-2614(94)00738-1
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:A1994PC58700024&DestApp=WOS_CPL
ID情報
  • DOI : 10.1016/0009-2614(94)00738-1
  • ISSN : 0009-2614
  • Web of Science ID : WOS:A1994PC58700024

エクスポート
BibTeX RIS