TY - JOUR
T1 - Density functional investigation of metal encapsulated X@C 12Si8 heterofullerene (X=Li+, Na+, K+, Be2+, Mg2+, Ca2+, Al 3+, Ga3+)
AU - Shakib, F. A.
AU - Momeni, M. R.
PY - 2011/4/1
Y1 - 2011/4/1
N2 - 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.
AB - 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.
KW - DFT
KW - Endohedral fullerene
KW - Ion encapsulation
KW - SiC Fullerene
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U2 - 10.1016/j.physb.2011.01.050
DO - 10.1016/j.physb.2011.01.050
M3 - Article
AN - SCOPUS:79952443547
SN - 0921-4526
VL - 406
SP - 1471
EP - 1476
JO - Physica B: Condensed Matter
JF - Physica B: Condensed Matter
IS - 8
ER -