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

TL;DR

This paper theoretically investigates a new hypothetical cubic form of solid carbon, , based on fullerene clusters, demonstrating it has lower energy than hyperdiamond and analyzing its electronic structure.

Contribution

The study introduces a new hypothetical cubic carbon structure based on fullerene clusters and compares its stability and electronic properties to existing forms.

Findings

 has lower energy than hyperdiamond.

Electronic structure analysis reveals bonding characteristics of .

Comparison with diamond shows distinct electronic states.

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.