TY - JOUR
T1 - Stabilizing the silicon fullerene Si 20 by thorium encapsulation
AU - Singh, Abhishek Kumar
AU - Kumar, Vijay
AU - Kawazoe, Yoshiyuki
PY - 2005/3/15
Y1 - 2005/3/15
N2 - We show using ab initio electronic structure calculations that the dodecahedral fullerene of silicon Si 20 is stabilized by thorium encapsulation. Thorium is found to be the only element in the Periodic Table that stabilizes this fullerene with icosahedral symmetry in the neutral state. The preference for sp 3 bonding in silicon makes it an optimal cage with all pentagonal faces in contrast to carbon for which C 20 is difficult to stabilize. Similar to C 60, this is the highest symmetry cluster of silicon and should be abundant. It could lead to the possibilities of novel new phases and derivatives of silicon.
AB - We show using ab initio electronic structure calculations that the dodecahedral fullerene of silicon Si 20 is stabilized by thorium encapsulation. Thorium is found to be the only element in the Periodic Table that stabilizes this fullerene with icosahedral symmetry in the neutral state. The preference for sp 3 bonding in silicon makes it an optimal cage with all pentagonal faces in contrast to carbon for which C 20 is difficult to stabilize. Similar to C 60, this is the highest symmetry cluster of silicon and should be abundant. It could lead to the possibilities of novel new phases and derivatives of silicon.
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U2 - 10.1103/PhysRevB.71.115429
DO - 10.1103/PhysRevB.71.115429
M3 - Article
AN - SCOPUS:20144365277
SN - 0163-1829
VL - 71
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 11
M1 - 115429
ER -