Density functional investigation of metal encapsulated X@C 12Si8 heterofullerene (X=Li+, Na+, K+, Be2+, Mg2+, Ca2+, Al 3+, Ga3+)

F. A. Shakib, M. R. Momeni

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Abstract

The stability and the possible application of our recently reported SiC heterofullerenes inspire the investigation of their further stabilization through ion encapsulation. The endohedral complexes X@C12Si 8, where X=Li+, Na+, K+, Be 2+, Mg2+, Ca2+, Al3+, and Ga 3, are probed at the MPWB1K/6-311G and B3LYP/6-311G (*) levels of theory. The optimized geometries show the expanding or contracting capability of C12Si8 in order to accommodate metal ion guests. The inclusion energies indicate the stability of the complexes compared to the components. Meanwhile, the calculated binding energies show the stabilization of C12Si8 through the inclusion of Be2+, Mg 2+, Al3+, and Ga3+. The hostguest interaction that is probed through NBO atomic charges supports the obtained results. This study refers to "metal ion encapsulation" as a strategy for stabilization of SiC heterofullerenes.

Original languageEnglish (US)
Pages (from-to)1471-1476
Number of pages6
JournalPhysica B: Condensed Matter
Volume406
Issue number8
DOIs
StatePublished - Apr 1 2011

Keywords

  • DFT
  • Endohedral fullerene
  • Ion encapsulation
  • SiC Fullerene

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