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.