Temperature Dependent Stabilities of the C32 and K@C32, Ca@C32 and Sc@C32 Endohedral Metallofullerene Isomeric Set

Since their discovery in 1985, Fullerenes have been an intriguing subject due to their structure and varying stabilities and potential use in medical and energy research. In this article, we present the temperature dependent thermodynamic stabilities of the C32, K@C32, Ca@C32, and Sc@C32 isomeric sets as computed at temperatures ranging from 298 K to 6000 K, using Density Functional Theory (B3LYP/6-31G(d)) for geometry optimization and frequency calculations. In all four cases, the D3 isomer (number 6 by Fowler's algorithm) was found to be the most stable throughout the temperature range. [Display omitted]