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• W2193311020 abstract "Significance We describe criteria that should be applied when evaluating whether theoretically proposed carbon allotropes may be experimentally isolated. We discuss the importance of energetic isomeric “funnels” centered on a stable allotropic form, the role of defects in catalyzing structural transformations to lower energy isomers, and chemical stability. This is demonstrated with literature examples such as C60 and B80. We apply these criteria to a recently proposed carbon allotrope, penta-graphene, demonstrating with the aid of density functional calculations that it will not be experimentally attainable. A second example, Haeckelites, are unlikely to be experimentally achievable when neutral but may be stabilized through significant charge transfer. The principals discussed here are general and can be applied to any theoretically proposed materials." @default.
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• W2193311020 date "2015-12-07" @default.
• W2193311020 modified "2023-10-16" @default.
• W2193311020 title "Predicting experimentally stable allotropes: Instability of penta-graphene" @default.
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• W2193311020 doi "https://doi.org/10.1073/pnas.1520402112" @default.
• W2193311020 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4697406" @default.
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