Journal
CHEMPHYSCHEM
Volume 16, Issue 3, Pages 614-620Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201402713
Keywords
density functional calculations; magnetic properties; manganese; nanostructures; transition metals
Funding
- National Natural Science Foundation of China [NSFC-21173007, 11274023]
- National Grand Fundamental Research 973 Program of China [2012CB921404]
- United States Department of Energy
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Based on a recent experimental study on the Ni3C12S12 sheet [J. Am. Chem. Soc. 2013, 135, 2462] and a theoretical study on the Mn3C12S12 sheet [Nanoscale 2013, 5, 10404], by using density functional theory combined with a thermodynamic model, it is shown that when sulfur atoms are replaced by NH groups the resulting Mn3C12N12H12 sheet can exhibit strong ferromagnetism with a Curie temperature of 450 K. The enhanced ferromagnetism is due to two main factors: the reduced lattice constant and nitrogen is more effective in mediating magnetic couplings through p-d exchange interactions. Furthermore, it is also confirmed that the Mn3C12N12H12 sheet is kinetically and thermally stable, and displays half metallicity.
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