Structural and Electronic Properties of Pristine and Ba-Doped Clathrate-Like Carbon Fullerenes

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Abstract

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Endorsed doping: Calculations on the recently characterized cuboid C60 fullerene (see picture) confirm that it is metallic. Doping of Ba atoms into the cage and interstitial sites of cuboid C60 cages is shown theoretically to be energetically favorable. The changes in electronic properties that result from Ba doping suggest that cuboid C60 might be an important electronic material for technological applications.

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