First-Principles Calculations of a New Semi-Conductive Carbon Allotrope Named ABF-Carbon

Carbon is an extremely versatile element and can generate a plethora of structures with distinct properties. Proposing new possible metastable allotropic structures for carbon has been the subject of increasing interest over the past few years. In this contribution, we present a new carbon allotrope...

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Bibliographic Details
Published inJournal of the Brazilian Chemical Society Vol. 32; no. 4; pp. 869 - 877
Main Authors Oliveira, Felipe, Esteves, Pierre
Format Journal Article
LanguageEnglish
Published Sociedade Brasileira de Química 01.04.2021
Subjects
CHEMISTRY, MULTIDISCIPLINARY
allotropes
semi-conductive carbon
carbon
carbon allotrope
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Summary:Carbon is an extremely versatile element and can generate a plethora of structures with distinct properties. Proposing new possible metastable allotropic structures for carbon has been the subject of increasing interest over the past few years. In this contribution, we present a new carbon allotrope, named ABF-Carbon, based on the connection of spiropentadiene molecular motif and sp3 carbon atoms. This new structure is a metastable carbon allotrope formed by 6 carbon atoms, being 2 sp2 and 4 sp3, in a body-centered tetragonal with space group I4m2 (space group 119) and point group D2d11. By first-principles calculations using the density functional theory (DFT), we predict that this new structure is mechanically and structurally stable and presents thermal stability up to 900 K. The calculations also show that ABF-Carbon presents a direct bandgap of 2.39 eV and higher cohesive energy than other carbon allotropes, such as T-Carbon and Y-Carbon/1-diamondyne.
ISSN:0103-5053
1678-4790
1678-4790
DOI:10.21577/0103-5053.20200238