Archicarbons: New Carbon Allotropes Build from Circular Arches of Carbon Atoms as Building Blocks

Molecular and periodic allotropes based on cyclo[18]carbon, known as archicarbons, were investigated using density functional theory (DFT) in both molecular and periodic models. This study explores the physicochemical characteristics of these exquisite carbon allotropes, including various molecular...

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Bibliographic Details
Published inJournal of the Brazilian Chemical Society Vol. 35; no. 12
Main Authors Henrique, Fabio, Oliveira, Felipe, Esteves, Pierre
Format Journal Article
LanguageEnglish
Published Sociedade Brasileira de Química 2024
Subjects
CHEMISTRY, MULTIDISCIPLINARY
cyclocarbon
carbyne
archicarbon
carbon allotrope
polyynic
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Summary:Molecular and periodic allotropes based on cyclo[18]carbon, known as archicarbons, were investigated using density functional theory (DFT) in both molecular and periodic models. This study explores the physicochemical characteristics of these exquisite carbon allotropes, including various molecular archicarbons (spiro[18]carbon, bicyclo[8]carbon, 0-tricyclo[8] carbon, 0-bi(cyclo[19]carbon), 1-bi(cyclo[19]carbon), and 0-fused[18]carbon) and periodic archicarbons (poly-spiro[8]carbon, poly-0-bi(cyclo[8]carbon), poly-1-bi(cyclo[8]carbon)). Most proposed molecular archicarbons showed higher cohesive energy than cyclo[18]carbon, except for bicyclo[8]carbon, which suggests that those may be experimentally observable. Proposed synthetic routes for both molecular and periodic archicarbons are suggested, highlighting their potential, particularly in semiconductor applications, and paving the way for further exploration of their distinct electronic properties.
ISSN:0103-5053
1678-4790
1678-4790
DOI:10.21577/0103-5053.20240143