A theoretical study of fullerene–ferroce
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Hong Seok Kang
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Article
📅
2006
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John Wiley and Sons
🌐
English
⚖ 419 KB
## Abstract Using density functional theory within the generalized gradient approximation, I analyzed the electronic structure of a C~60~–ferrocene hybrid [= C FeCp] around HOMO in comparison with that of ferrocene, where C and Cp denote C~60~(CH~3~)~5~ and a cyclopentadienyl ring. HOMO–LUMO gap is