The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure
Articolo
Data di Pubblicazione:
2022
Citazione:
The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure / X. Wang, D.M. Proserpio, C. Oses, C. Toher, S. Curtarolo, E. Zurek. - In: ANGEWANDTE CHEMIE. INTERNATIONAL EDITION. - ISSN 1433-7851. - 61:32(2022 Aug), pp. e202205129.1-e202205129.4. [10.1002/anie.202205129]
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.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Carbon Allotropes; Density Functional Calculations; Electronic Structure; Superconductors; Superhard Materials;
Elenco autori:
X. Wang, D.M. Proserpio, C. Oses, C. Toher, S. Curtarolo, E. Zurek
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