A low-surface energy carbon allotrope: the case for bcc-C6.

Graphite may be viewed as a low-surface-energy carbon allotrope with little layer-layer interaction. Other low-surface-energy allotropes but with much stronger layer-layer interaction may also exist. Here, we report a first-principles prediction for one of the known carbon allotropes, bcc-C6 (a body centered carbon allotrope with six atoms per primitive unit), that should have exceptionally low-surface energy and little size dependence down to only a couple layer thickness.