Journal
CHEMICAL SCIENCE
Volume 13, Issue 37, Pages 11099-11109Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2sc03614b
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Funding
- National Natural Science Foundation of China [11922405, 11874178, 91961204]
- NSF Center for the Advancement of Wearable Technologies [1849243]
- High Performance Computing Center of Jilin University, China
- Office Of The Director
- Office of Integrative Activities [1849243] Funding Source: National Science Foundation
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Using a starlike Be6Au7- cluster as a building block, a two-dimensional binary metal material Be2Au monolayer was theoretically designed. The monolayer exhibits planar hexacoordinate motifs, rare Dirac node-loops, and phonon-mediated superconductivity with a critical temperature of 4.0 K that can be enhanced by compressive strain.
Using a starlike Be6Au7- cluster as a building block and following the bottom-up strategy, an intriguing two-dimensional (2D) binary s-block metal Be2Au monolayer with a P6/mmm space group was theoretically designed. Both the Be6Au7- cluster and the 2D monolayer are global minima featuring rule-breaking planar hexacoordinate motifs (anti-van't Hoff/Le Bel arrangement), and their high stabilities are attributed to good electron delocalization and electronic-stabilization-induced steric force. Strikingly, the Be2Au monolayer is a rare Dirac material with two perfect Dirac node-loops in the band structure and is a phonon-mediated superconductor with a critical temperature of 4.0 K. The critical temperature can be enhanced up to 11.0 K by applying compressive strain at only 1.6%. This study not only identifies a new binary s-block metal 2D material, namely Be2Au, which features planar hexacoordination, and a candidate superconducting material for further explorations, but also provides a new strategy to construct 2D materials with novel chemical bonding.
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