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Theoretical Study of Cubic Structures Based on Fullerene Carbon Clusters: C$_{28}$C and (C$_{28})_{2}$

Linda M. Zeger·Yu-Min Juan·Efthimios Kaxiras·A. Antonelli
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Abstract

We study a new hypothetical form of solid carbon \csc, with a unit cell which is composed of the \cs \ fullerene cluster and an additional single carbon atom arranged in the zincblende structure. Using {\it ab initio} calculations, we show that this new form of solid carbon has lower energy than hyperdiamond, the recently proposed form composed of \cs \ units in the diamond structure. To understand the bonding character of of these cluster-based solids, we analyze the electronic structure of \csc \ and of hyperdiamond and compare them to the electronic states of crystalline cubic diamond.

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Linda M. Zeger, Yu-Min Juan, Efthimios Kaxiras, A. Antonelli. 1995-02-13. Theoretical Study of Cubic Structures Based on Fullerene Carbon Clusters: C$_{28}$C and (C$_{28})_{2}$. https://doi.org/10.1103/physrevb.52.2125

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