Please use this identifier to cite or link to this item: https://doi.org/10.1038/s41699-021-00235-y
Title: Highly stable two-dimensional metal-carbon monolayer with interpenetrating honeycomb structures
Authors: Li, Shulong
Yam, Kah-Meng 
Guo, Na 
Zhao, Yong
Zhang, Chun 
Issue Date: 14-May-2021
Publisher: Nature Research
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
Rights: Attribution 4.0 International
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).
Source Title: npj 2D Materials and Applications
URI: https://scholarbank.nus.edu.sg/handle/10635/233059
ISSN: 2397-7132
DOI: 10.1038/s41699-021-00235-y
Rights: Attribution 4.0 International
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