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

Chen, Hao; Xiang, Hongping

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

2021

Chen, Hao | Xiang, Hongping

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 R3‾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.

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