2019/09/18 by Chad E. Junkermeier, Jay Paul Luben, Ricardo Paupitz · 1 citation
Chemistry · Energy · Materials Science · Physics and Astronomy · #Advanced Photocatalysis Techniques #Aromaticity #Atom (system on chip) #Atomic physics #Binding energy #Carbon fibers #Chemical physics #Chemistry #Composite number #Computational chemistry #Computer science #Condensed matter physics #Covalent Organic Framework Applications #Covalent bond #Cyclobutene #Density functional theory #Density of states #Electron #Fermi level #Graphene research and applications #Materials science #Molecule #Organic chemistry #Physics #Quantum mechanics #Ring (chemistry) #Work (physics) #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.1088/2053-1591/ab4513
12 pages, 7 figures, 1 table
openalex publication_date 2019/09/18 · openalex created_date 2019/09/19 · arxiv created 2019/09/26 · arxiv updated 2019/09/27 · openalex updated_date 2026/08/06
N-Carbophene (carbophene) is a novel class of two-dimensional covalent organic frameworks (2DCOF), based on linear N-phenylenes, that have moderate band gaps and low-mobility bands surrounding the Fermi energy; the simplest of which may have been recently synthesized. Using tight-binding density functional theory, the ground state configurations single layers, bilayers, and bulk systems was determined. This work finds that carbophenes have formation energies per carbon atom similar to that of graphenylene. The similarity of formation energies between graphenylene and carbophene suggests that when trying to synthesize one, the other may also be synthesized. The formation energies could explain why the first reported synthesis of graphenylene also indicated that they may have synthesized 3-carbophene. Results contained in this work suggests that a carbophene was synthesized instead of graphenylene. The projected density of states (PDOS) demonstrates that the anti-aromatic nature of the cyclobutene units plays a direct role in the creation of bands around the Fermi level, making this an exciting material in the theoretical understanding of the nature of aromatic bonds.