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Comment on Stability of Small Carbon-Nitride Heterofullerenes



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


In a recent Letter [1], Schultz et, al, proposed the existence of heterofullerenes Cn-xNx (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.
Physical Review Letters


DFT, Fullerene, isomer, PM3


Sun, G. , Xie, R. and Niklaus, M. (2021), Comment on Stability of Small Carbon-Nitride Heterofullerenes, Physical Review Letters (Accessed April 14, 2024)
Created October 12, 2021