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Errors in characterization and modeling undermine the report of the synthesis of γ-graphyne via alkyne metathesis

18 July 2024, Version 3
Working Paper
This content is an early or alternative research output and has not been peer-reviewed by Cambridge University Press at the time of posting.

Abstract

The recent Article by Zhang, Zhao and coworkers describes an attempt to synthesize γ-graphyne, an sp1-sp2 allotrope of carbon. We argue that the characterization of the material reported by the authors is inconsistent with the postulated structure of bulk γ-graphyne. Therefore, the primary claim of the Article, successful synthesis of γ-graphyne, should be reevaluated.

Keywords

γ-graphyne
carbon allotropes
WAXS
SAED
CP-MAS NMR
matters arising

Supplementary materials

Title
Description
Actions
Title
DFT calculation dataset and optimized structures
Description
Optimized structures (in .cif format) and raw output files from DFT calculations.
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Version History

Jul 18, 2024 Version 3

Version Notes

Fig. 1 was corrected as follows: (1) The WAXS patterns are now modeled for a spacing of 2.99 Å, consistent with the caption, (2) The WAXS patterns in the first column (2.99 Å) of the original Figure were accidentally transposed during image assembly; this was corrected, and (3) Inappropriate plot line thickness was used originally, which obscured a meaningful peak at 2θ = 25.87° corresponding to the (112̅0) plane set in the right column (3.4 Å); this was corrected. Furthermore, we have added the results of VASP calculations and the analysis of the authors' original VASP input files.

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv-2023-xl3gp-v3
D O I: 10.26434/chemrxiv-2023-xl3gp-v3 [opens in a new tab]

Funding

US Department of Energy
DE-SC0022100

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) have declared ethics committee/IRB approval is not relevant to this content

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