Non-regular hexagonal 2D carbon, an allotrope of graphene: a first-principles computational study

• Published in: Journal of molecular modeling 2020-05, Vol.26 (6), p.150-150, Article 150
• Main Authors: Iyakutti, K., Surya, V. J., Lakshmi, I., Rajeswarapalanichamy, R., Kawazoe, Y.
• Format: Article
• Language: English
• Subjects: Allotropy; Carbon; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Covalent bonds; Density functional theory; Energy gap; First principles; Graphene; Hexagons; Molecular Medicine; Original Paper; Theoretical and Computational Chemistry
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-020-04412-6

In a first principle computational study, using density functional theory, we have identified four types of 2D carbon sheets, similar to graphene, made entirely of non-regular hexagons. In one case, we get a structure where the non-regular hexagons have four sides of length d 1  = 1.416 Å and two sides of length d 2  = 1.68 Å. Next case, in the non-regular hexagons the side d 1 (two times) and d 2 (four times) are exchanged. In two other cases, the non-regular hexagons have three pairs (opposite sides) of different lengths ( d 1  = 1.529 Å, d 2  = 1.567 Å, and d 3  = 1.612 Å; d 1  = 1.387 Å, d 2  = 1.348 Å, and d 3  = 1.387 Å). By propper choice of the non-regular hexagon sides, one could arrive at a 2D carbon system like graphene, but with a tunable band gap. The structure is more stable when the system has more number of regular C–C bonds than the longer C–C bonds. Due to its non-regular hexagons, special atomic configuration, this system may have, like graphene, unusual properties. It is semiconducting, and there is no need to functionalize it for opening the band gap as is the case with graphene.