Four Carbon Allotropes Form COT Structures
Source abstract
Abstract
On the basis of first-principles calculations, four carbon allotropes that form COT structures, c-C72, t-C80, t-C88, and c-C96 carbons, are identified in this work. The microstructures of these four carbon allotropes are highly similar, and all have a porous structure and a density lower than those of most of the reported carbon allotropes. The dynamic and mechanical stability of c-C72, t-C80, t-C88, and c-C96 carbons have been certified by elastic parameters and phonon spectra. The total energy of c-C72 carbon is only 0.163 eV/atom greater than that of diamond, and it is more energetically favorable in comparison to the previously predicted carbon structures (such as oP144, C96, C5, Pmmm C18, etc.) at zero pressure. The electronic band calculations suggest that c-C72 carbon exhibits semiconductor character with an indirect band gap of 2.27 eV, while t-C80, t-C88, and c-C96 carbons have metallic nature. Due to their lower energy and lighter weight, c-C72, t-C80, t-C88, and c-C96 carbons may possess the possibility of being applied in hydrogen storage and electronics.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Boron and Carbon Nanomaterials Research · Diamond and Carbon-based Materials Research · Fullerene Chemistry and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
College of Information and Control Engineering, Xi’an University of Architecture and Technology, Xi’an 710055, PR China
Shaanxi Key Laboratory of Nano Materials and Technology, Xi’an 710055, People’s Republic of China
School of Microelectronics, Xidian University, Xi’an 710071, People’s Republic of China
Department of Mechanical and Electrical Engineering, Hetao College, Bayannur, Inner Mongolia 015000, People’s Republic of China
Functional Materials Laboratory (FML), School of Materials Science and Engineering, Xi’an University of Architecture and Technology, Xi’an 710055, People’s Republic of China
Funding
Ministry of Science and Technology of the People's Republic of China · China Postdoctoral Science Foundation · Education Department of Shaanxi Province · National Natural Science Foundation of China · Key Program for International S&T Cooperation Projects of Shaanxi Province · Young Talent fund of University Association for Science and Technology in Shaanxi
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