Comment on Stability of Small Carbon-Nitride Heterofullerenes

Published

October 12, 2021

Author(s)

G Sun, Rui-Hua Xie, M C. Niklaus

Abstract

In a recent Letter [1], Schultz et, al, proposed the existence of heterofullerenes C_n-xN_x (40 less then or equal to} n less then or equal to} 50) based on the pattern of the peaks in the mass spectrum of carbon-nitride nanostructures produced by the arc-discharge technique. Using PM3 semiempirical calculations, they predicted the most stable structures of the N-substituted fullerenes, C₃₃N₉ and C₄₄N₆, to have C₃ symmetry. While some level of symmetry seems to maximize stability, the highest symmetry often sacrifices it, as in the case of fullerene C₈₄ [2]. Using PM3 and density functional theory (DFT), we argue that a highly systematic investigation is needed to determine the most stable structures of both pristine and N-substituted fullerenes. We demonstrate this explicitly for two particular cases, C₄₀ and C₄₄N₆, for which the authors of Ref. [1] only considered four and two isomers, respectively.

Citation

Physical Review Letters

Pub Type

Journals

Keywords

DFT, Fullerene, isomer, PM3

Citation

Sun, G. , Xie, R. and Niklaus, M. (2021), Comment on Stability of Small Carbon-Nitride Heterofullerenes, Physical Review Letters (Accessed October 11, 2025)