The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure
The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure
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微观金刚石砧室：常压下超硬、超导碳同素异形体的稳定
DOI：
10.1002/anie.202205129
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发表时间：
2022
期刊：
影响因子：
--
通讯作者：
Zurek, Eva
中科院分区：
文献类型：
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作者：
Wang, Xiaoyu;Proserpio, Davide M.;Oses, Corey;Toher, Cormac;Curtarolo, Stefano;Zurek, Eva
通过第一原理计算预测了金属共价键碳同素异形体。它由 ansp3 碳框架组成，通过限制平行顺式聚乙炔链之间的距离，充当金刚石砧单元。这些sp2碳原子之间的距离使相金属化，并产生两个穿过费米能级的嵌套良好的几乎平行的能带。计算表明该相是一种传统的超导体，sp2碳的运动是电子-声子耦合的关键贡献者。 sp3 碳原子赋予优异的机械性能，预计维氏硬度为 48 GPa。该相在环境条件下是亚稳态的，可以通过石墨烯纳米带的表面聚合来制备，然后对所得的二维片材进行加压。通过改变 sp2 与 sp3 碳含量以及掺杂，可以从该相衍生出一系列具有可调超导和机械性能的多功能材料。
A metallic, covalently bonded carbon allotrope is predicted via first principles calculations. It is composed of ansp3carbon framework that acts as a diamond anvil cell by constraining the distance between parallelcis‐polyacetylene chains. The distance between thesesp2carbon 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 thesp2carbons being key contributors to the electron–phonon coupling. Thesp3carbon 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 thesp2versussp3carbon content, and by doping.