Abstract
The structural stability, electronic properties, and aromaticity of osmium low-nitride Os3N3+/− clusters have been investigated systematically using density functional theory (DFT) B3LYP methods. The calculations reveal that five types of σ-tangential (σt), σ-radial (σr), π-tangential (πt), π-radial (πr), and δ-bonding interaction exist in the planar regular hexagonal Os3N3+ (D3h, 7A1′) cation and Os3N3− (D3h, 5A1′) anion. The detailed molecular orbitals (MOs) were analyzed. Simultaneously, the Os3N3+ (D3h, 7A1′) cation and Os3N3− (D3h, 5A1′) anion possess triply (σ-, π- and δ-) aromatic character. The structural stabilities should be attributed to powerful five types of d-orbital bonding interaction and triple (σ-, π-, and δ-) aromaticity for the Os3N3+ (D3h, 7A1′) and Os3N3− (D3h, 5A1′) clusters.
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