TY - JOUR
T1 - Stabilization of [Formula presented] Cage Structure
AU - Sun, Q.
AU - Wang, Q.
AU - Jena, P.
AU - Rao, B. K.
AU - Kawazoe, Y.
PY - 2003
Y1 - 2003
N2 - A comprehensive search for the stable geometries of bare [Formula presented] and [Formula presented] supported on a [Formula presented] fullerene was carried out using first principles calculations based on density functional theory. In contrast to previous theoretical studies and in agreement with recent experiments, we show that [Formula presented] and [Formula presented] clusters are unstable in the fullerenelike cage structure. However, [Formula presented] cage can be stabilized by including within it, as endohedral units, small magic clusters such as [Formula presented] ([Formula presented], Ge, Sn, Pb) and [Formula presented].
AB - A comprehensive search for the stable geometries of bare [Formula presented] and [Formula presented] supported on a [Formula presented] fullerene was carried out using first principles calculations based on density functional theory. In contrast to previous theoretical studies and in agreement with recent experiments, we show that [Formula presented] and [Formula presented] clusters are unstable in the fullerenelike cage structure. However, [Formula presented] cage can be stabilized by including within it, as endohedral units, small magic clusters such as [Formula presented] ([Formula presented], Ge, Sn, Pb) and [Formula presented].
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U2 - 10.1103/PhysRevLett.90.135503
DO - 10.1103/PhysRevLett.90.135503
M3 - Article
AN - SCOPUS:84896198394
SN - 0031-9007
VL - 90
SP - 4
JO - Physical Review Letters
JF - Physical Review Letters
IS - 13
ER -