title: Enhanced ferromagnetism in a Mn(3)C(12)N(12)H(12) sheet.
abstract: Based on a recent experimental study on the Ni3 C12 S12 sheet [J. Am. Chem. Soc. 2013, 135, 2462] and a theoretical study on the Mn3 C12 S12 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 Mn3 C12 N12 H12 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 Mn3 C12 N12 H12 sheet is kinetically and thermally stable, and displays half metallicity.
authors.affiliation: Department of Materials Science and Engineering, Peking University, Beijing 100871 (P.R. China).
authors.forename: Junyi
authors.initials: J
authors.lastname: Liu
authors.forename: Qiang
authors.initials: Q
authors.lastname: Sun
keywords: density functional calculations; magnetic properties; manganese; nanostructures; transition metals