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.

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]

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

D.M. Proserpio
Secondo
;
2022

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.
Carbon Allotropes; Density Functional Calculations; Electronic Structure; Superconductors; Superhard Materials;
Settore CHIM/03 - Chimica Generale e Inorganica
8-giu-2022
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/935557
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