Chemical Physics Letters, Vol.440, No.4-6, 259-262, 2007
Computational evaluation of the relative production yields in theX@C-74 series (X = Ca, Sr, Ba)
The Letter reports computations for Ca@C-74, Sr@C-74 and Ba@C-74 based on encapsulation into the isolated pentagon rule (IPR) C-74 cage. Their production abundances are estimated using the encapsulation Gibbs-energy terms and saturated metal pressures. The saturated pressures can substantially modulate the yields. (C) 2007 Elsevier B.V. All rights reserved.