An ab initio study of the N8C12 heterofullerene

Abstract

The result of an ab initio investigation on the hypothetical system N8C12 is presented. This is a fullerene-like structure with Th symmetry. Calculations have been performed at self-consistent field (SCF), second-order Møller-Plesset (MP2), and density functional theory (DFT) level, using three different basis sets: minimal (STO-3G), Valence Double Zeta (VDZ), and (at SCF level only) VDZ plus polarization (VDZP). Second-order analytical derivatives have been computed with the STO-3G basis set and the frequencies obtained are all real. The results indicate that, at this level of description, this hypothetical structure is a local minimum on the potential energy surface. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 83–88, 1997