The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure

Abstract A metallic, covalently bonded carbon allotrope is predicted via first principles calculations. It is composed of an sp 3 carbon framework that acts as a diamond anvil cell by constraining the distance between parallel cis ‐polyacetylene chains. The distance between these sp 2 carbon atoms renders the phase metallic, and yields two well‐nested nearly parallel bands that cross the Fermi level. Calculations show this phase is a conventional superconductor, with the motions of the sp 2 carbons being key contributors to the electron–phonon coupling. The sp 3 carbon atoms impart superior mechanical properties, with a predicted Vickers hardness of 48 GPa. This phase, metastable at ambient conditions, could be made by on‐surface polymerization of graphene nanoribbons, followed by pressurization of the resulting 2D sheets. A family of multifunctional materials with tunable superconducting and mechanical properties could be derived from this phase by varying the sp 2 versus sp 3 carbon content, and by doping.