First low-spin carbodiimide, Fe2(NCN)3, predicted from first-principles investigations

Abstract

Abstract The structural stability and physical properties of the Fe(III) carbodiimide Fe2(NCN)3 were studied by use of density functional theory. The results indicate that Fe2(NCN)3 (space group R 3 ‾ c $R‾{3}c$ ) is stable both thermodynamically and mechanically. The electronic structure in combination with the phonon dispersion relations suggest that the title compound should be ferromagnetic and half-metallic, and that the Fe3+ ions are in the low-spin state.