Abstract
We carried out a quantum chemical investigation on the structural and electronic properties of double-Fe atom-doped Si20 cluster by density functional theory calculations. The results showed that anionic, neutral, and cationic Fe2Si20 have similar Frank–Kasper structures, constructed by Si4 rhombuses, Si5 pentagons, and Si6 hexagons. More interestingly, Fe2Si20− shows superhalogen properties. The Fe–Fe interactions in Fe2Si 20 −/0/+ (the meaning of the acronym: Fe2Si 20 −/0/+ refers to Fe2Si20 cluster with a negative charge, neutral state, and a positive charge, respectively.) are weak, further verified by constant electronic charge densities, molecular orbital, and PDOS analyses. The bonding interactions between atoms are in the sequence of Si–Si > Fe–Si > Fe–Fe. Moreover, Fe2Si20−, Fe2Si20, and Fe2Si20+ are all significantly aromatic.
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