Exploring the structural and electronic properties of double-Fe atom-doped Si20 cluster by quantum chemical calculations

  • Sheng-Jie LuEmail author
Regular Article


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.


Doping effects Superhalogen Aromaticity Quantum chemical calculations 



This work was supported by the Natural Science Foundation of Shandong Province, China (Grant No. ZR2018BB040), Open Funds of Beijing National Laboratory for Molecular Sciences, China (Grant No. BNLMS201804), and research start-up funds (Doctoral Science Foundation, Grant No. XY18BS02) of Heze University, China.

Supplementary material

214_2019_2438_MOESM1_ESM.doc (225 kb)
The Cartesian coordinates of the low-lying isomers of Fe2Si 20 −/0/+ are listed in the supplementary data. (DOC 225 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of Chemistry and Chemical EngineeringHeze UniversityHezeChina

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