First low-spin carbodiimide, Fe2(NCN)3, predicted from first-principles investigations
Author:
Chen Hao1, Xiang Hongping1
Affiliation:
1. School of Materials Science and Engineering, Tongji University , 4800 Cao’an Road , Shanghai 201804 , P. R. China
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.
Publisher
Walter de Gruyter GmbH
Subject
General Chemistry
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