Abstract
The paper reports computations for a newly observed class of the mixed, sulfur-containing X(2)S@C(82) metallofullerenes, namely for X = Sc and Y, based on encapsulation into the C (s) and C(3v) C(82) isolated pentagon rule cages. Their structural, vibrational, and energetic characteristics from the density-functional-theory calculations with the standard 6-31G* and LanL2DZ basis sets are used for the evaluations of the relative production yields.
The encapsulation Gibbs energy terms from the partition functions combined with the observed saturated metal pressures are employed. A model scheme is used dealing with the XS template gas-phase presence.
The computations predict that Sc(2)S@C(82) should be produced in considerably larger amounts than Y(2)S@C(82) which is in agreement with available observations. The yield order originates in the fact that both energetics and saturated metal pressure favor Sc over Y.