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https://doi.org/10.1038/s41699-021-00235-y
DC Field | Value | |
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dc.title | Highly stable two-dimensional metal-carbon monolayer with interpenetrating honeycomb structures | |
dc.contributor.author | Li, Shulong | |
dc.contributor.author | Yam, Kah-Meng | |
dc.contributor.author | Guo, Na | |
dc.contributor.author | Zhao, Yong | |
dc.contributor.author | Zhang, Chun | |
dc.date.accessioned | 2022-10-13T06:45:51Z | |
dc.date.available | 2022-10-13T06:45:51Z | |
dc.date.issued | 2021-05-14 | |
dc.identifier.citation | Li, Shulong, Yam, Kah-Meng, Guo, Na, Zhao, Yong, Zhang, Chun (2021-05-14). Highly stable two-dimensional metal-carbon monolayer with interpenetrating honeycomb structures. npj 2D Materials and Applications 5 (1) : 52. ScholarBank@NUS Repository. https://doi.org/10.1038/s41699-021-00235-y | |
dc.identifier.issn | 2397-7132 | |
dc.identifier.uri | https://scholarbank.nus.edu.sg/handle/10635/233059 | |
dc.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 ?-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 ?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. © 2021, The Author(s). | |
dc.publisher | Nature Research | |
dc.rights | Attribution 4.0 International | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.source | Scopus OA2021 | |
dc.type | Article | |
dc.contributor.department | DEPT OF PHYSICS | |
dc.contributor.department | PHYSICS | |
dc.description.doi | 10.1038/s41699-021-00235-y | |
dc.description.sourcetitle | npj 2D Materials and Applications | |
dc.description.volume | 5 | |
dc.description.issue | 1 | |
dc.description.page | 52 | |
Appears in Collections: | Staff Publications Elements |
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