Abstract
Ab initio HF and DFT calculations on C60@Si60 confirmed our previous semiempirical results that the interaction of two fullerene layers brings about extensive modification of the bond parameters, the C-C, Si-Si and Si-C bond distances being close to the respective single bond lengths. However, the present calculations revised the previous HOMO-LUMO picuture and the stability relations among C60@Si60, C60 and Si60 species.
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