A Note on Computational Characterization of Dy@C82: Dopant for Solar Cells

Dy@C82 is one of the metallofullerenes studied as dopants for improvements of stability and performance of solar cells. Calculations should help in formulating rules for selections of fullerene endohedrals for such new applications in photovoltaics. Structure, energetics, and relative equilibrium populations of two potential-energy-lowest IPR (isolated pentagon rule) isomers of Dy@C82 under high synthetic temperatures are calculated using the Gibbs energy based on molecular characteristics at the B3LYP/6-31G*∼SDD level. Dy@C2v(9)-C82 and Dy@Cs(6)-C82 are calculated as 58 and 42%, respectively, of their equilibrium mixture at a synthetic temperature of 1000 K, in agreement with observations. The Dy@C2v(9)-C82 species is found as lower in the potential energy by 1.77 kcal/mol compared to the Dy@Cs(6)-C82 isomer.