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Structural Chemistry

, Volume 28, Issue 6, pp 1887–1893 | Cite as

Mn@B3N3Si8 +: a stable singlet manganese-doped hetero-atom-mixed silicon fullerene

  • Hung Tan Pham
  • Huyen Thi Nguyen
  • Minh Tho Nguyen
Original Research

Abstract

A B3N3Si8 cage is formed upon substitution of Si sites of rhombus faces of the pure Si14 cluster by B and N atoms. Doping by the ion Mn+ leads to the hetero-silicon fullerene B3N3Si8Mn+ which comprises three rhombi (BNBN, Si3B and Si3N) and four pentagons (two Si2B2N and two Si2BN2). Hetero-atoms form polarized Si-N and Si-B bonds as indicated by electron localization function (ELF) maps and NBO charges. The Mn center connects the B3N3Si8 cage by ionic interactions. Valence electrons of B3N3Si8Mn+ occupy a shell configuration of [1S2 1P6 1D10 1F14 1G12 2S2 2P6 2D10] and induce a certain thermodynamic stability. The high spin of the Mn+ metal cation is completely quenched within the hetero-Si fullerene.

Keywords

Silicon clusters Silicon fullerene Hetero-fullerene Manganese-doped silicon clusters Jellium model 

Notes

Acknowledgements

We are grateful to the Ton Duc Thang University (TDTU-Demasted). MTN is indebted to the KU Leuven Research Council for continuing support (GOA program).

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

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Copyright information

© Springer Science+Business Media New York 2017

Authors and Affiliations

  • Hung Tan Pham
    • 1
    • 2
  • Huyen Thi Nguyen
    • 1
    • 2
  • Minh Tho Nguyen
    • 1
    • 2
    • 3
  1. 1.Computational Chemistry Research GroupTon Duc Thang UniversityHo Chi Minh CityVietnam
  2. 2.Faculty of Applied SciencesTon Duc Thang UniversityHo Chi Minh CityVietnam
  3. 3.Department of ChemistryKU LeuvenLeuvenBelgium

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