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

Journal of the Brazilian Chemical Society

article

Oliveira, Felipe L.¹  Esteves, Pierre M.¹ 

[1] Instituto de Química, Universidade Federal do Rio de Janeiro

关键词: allotropes;    carbon;    carbon allotrope;    semi-conductive carbon;   

DOI  :  10.21577/0103-5053.20200238

学科分类：内科医学

来源: SciELO

【 摘 要 】

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 (space group 119) and point group . 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.

【 授权许可】

CC BY