Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 138, Issue 4, Pages -Publisher
SPRINGER
DOI: 10.1007/s00214-019-2438-x
Keywords
Doping effects; Superhalogen; Aromaticity; Quantum chemical calculations
Categories
Funding
- Natural Science Foundation of Shandong Province, China [ZR2018BB040]
- Open Funds of Beijing National Laboratory for Molecular Sciences, China [BNLMS201804]
- Doctoral Science Foundation of Heze University, China [XY18BS02]
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We carried out a quantum chemical investigation on the structural and electronic properties of double-Fe atom-doped Si-20 cluster by density functional theory calculations. The results showed that anionic, neutral, and cationic Fe2Si20 have similar Frank-Kasper structures, constructed by Si-4 rhombuses, Si-5 pentagons, and Si-6 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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