Highly stable two-dimensional metal-carbon monolayer with interpenetrating honeycomb structures

Abstract With the ongoing effort in proposing and realizing functional two-dimensional (2D) materials, we predict by first-principles calculations a family of 2D metal-carbon (M–C) crystals consisting of M–C trigonal lattice interpenetrated with the metal buckled honeycomb structure. We suggest by s...

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Autores principales:	Shulong Li, Kah-Meng Yam, Na Guo, Yong Zhao, Chun Zhang
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/46a10b5276df45469d0e0513c8f76108
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spelling	oai:doaj.org-article:46a10b5276df45469d0e0513c8f761082021-12-02T15:55:13ZHighly stable two-dimensional metal-carbon monolayer with interpenetrating honeycomb structures10.1038/s41699-021-00235-y2397-7132https://doaj.org/article/46a10b5276df45469d0e0513c8f761082021-05-01T00:00:00Zhttps://doi.org/10.1038/s41699-021-00235-yhttps://doaj.org/toc/2397-7132Abstract With the ongoing effort in proposing and realizing functional two-dimensional (2D) materials, we predict by first-principles calculations a family of 2D metal-carbon (M–C) crystals consisting of M–C trigonal lattice interpenetrated with the metal buckled honeycomb structure. We suggest by simulations that the 2D M–C crystals can be readily fabricated by a self-organizing lattice reconstruction process after placing metal atoms on hollow sites of γ-graphyne. In total, we found 12 members of the family and they exhibit a variety of electronic and magnetic properties. In this work, we highlight and focus on the Fe member of the family, 2D-Fe2C12. Each Fe in 2D-Fe2C12 has a magnetic moment of 1 μ B due to the spin splitting of Fe E1 bands at Fermi surface, resulting in half metallicity and high catalytic activity with unusually high-density single-atom Fe active sites. Ab initio molecular dynamics simulations revealed that the 2D-Fe2C12 retains its structural integrity up to 700 K of simulated short duration annealing. We expect these results to stimulate experimental research for the 2D M–C crystals we proposed.Shulong LiKah-Meng YamNa GuoYong ZhaoChun ZhangNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492ChemistryQD1-999ENnpj 2D Materials and Applications, Vol 5, Iss 1, Pp 1-7 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Chemistry QD1-999
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Chemistry QD1-999 Shulong Li Kah-Meng Yam Na Guo Yong Zhao Chun Zhang Highly stable two-dimensional metal-carbon monolayer with interpenetrating honeycomb structures
description	Abstract With the ongoing effort in proposing and realizing functional two-dimensional (2D) materials, we predict by first-principles calculations a family of 2D metal-carbon (M–C) crystals consisting of M–C trigonal lattice interpenetrated with the metal buckled honeycomb structure. We suggest by simulations that the 2D M–C crystals can be readily fabricated by a self-organizing lattice reconstruction process after placing metal atoms on hollow sites of γ-graphyne. In total, we found 12 members of the family and they exhibit a variety of electronic and magnetic properties. In this work, we highlight and focus on the Fe member of the family, 2D-Fe2C12. Each Fe in 2D-Fe2C12 has a magnetic moment of 1 μ B due to the spin splitting of Fe E1 bands at Fermi surface, resulting in half metallicity and high catalytic activity with unusually high-density single-atom Fe active sites. Ab initio molecular dynamics simulations revealed that the 2D-Fe2C12 retains its structural integrity up to 700 K of simulated short duration annealing. We expect these results to stimulate experimental research for the 2D M–C crystals we proposed.
format	article
author	Shulong Li Kah-Meng Yam Na Guo Yong Zhao Chun Zhang
author_facet	Shulong Li Kah-Meng Yam Na Guo Yong Zhao Chun Zhang
author_sort	Shulong Li
title	Highly stable two-dimensional metal-carbon monolayer with interpenetrating honeycomb structures
title_short	Highly stable two-dimensional metal-carbon monolayer with interpenetrating honeycomb structures
title_full	Highly stable two-dimensional metal-carbon monolayer with interpenetrating honeycomb structures
title_fullStr	Highly stable two-dimensional metal-carbon monolayer with interpenetrating honeycomb structures
title_full_unstemmed	Highly stable two-dimensional metal-carbon monolayer with interpenetrating honeycomb structures
title_sort	highly stable two-dimensional metal-carbon monolayer with interpenetrating honeycomb structures
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/46a10b5276df45469d0e0513c8f76108
work_keys_str_mv	AT shulongli highlystabletwodimensionalmetalcarbonmonolayerwithinterpenetratinghoneycombstructures AT kahmengyam highlystabletwodimensionalmetalcarbonmonolayerwithinterpenetratinghoneycombstructures AT naguo highlystabletwodimensionalmetalcarbonmonolayerwithinterpenetratinghoneycombstructures AT yongzhao highlystabletwodimensionalmetalcarbonmonolayerwithinterpenetratinghoneycombstructures AT chunzhang highlystabletwodimensionalmetalcarbonmonolayerwithinterpenetratinghoneycombstructures
_version_	1718385388393857024

Highly stable two-dimensional metal-carbon monolayer with interpenetrating honeycomb structures

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