Enhanced Ferromagnetism in a Mn3C12N12H12 Sheet

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. Attractive replacement: When sulfur atoms are replaced by NH groups in Mn3C12S12, the resulting Mn3C12N12H12 sheet exhibits strong ferromagnetism with a high Curie temperature (see figure). The enhanced ferromagnetism is due to the reduced lattice constant and nitrogen being more effective at mediating magnetic couplings through p–d exchange interactions.