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Ab initio minimal basis set calculations on C60Mu

✍ Scribed by T.A. Claxton; S.F.J. Cox

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 892 KB
Volume: 207
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85007-b

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✦ Synopsis

The simplest known adduct of Cso fullerene is &Mu which shows.an experimental pSR spectrum very similar to that of C2H4Mu, the muonium adduct of ethylene. This suggests that the region affected by the addition of muonium (the defect) is very localised on the fullerene surface. To test this interpretation ab initio restricted Hartree-Fock calculations have been carried out on three different levels of relaxation of the &Mu geometry. Calculations have also been carried out on clusters C18HIzMu and CscH,,Mu to investigate the extent to which the properties of this defect depend on the whole C&structure.

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