A theoretical study of fullerene-ferrocene hybrids
Using density functional theory within the generalized gradient approximation, I analyzed the electronic structure of a C(60)-ferrocene hybrid [= C(60) (*) FeCp] around HOMO in comparison with that of ferrocene, where C(60) (*) and Cp denote C(60)(CH(3))(5) and a cyclopentadienyl ring. HOMO-LUMO gap...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 28(2007), 2 vom: 30. Jan., Seite 594-600 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2007
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Ferrous Compounds Fullerenes Metallocenes fullerene C60 NP9U26B839 ferrocene U96PKG90JQ |