N-Carbophenes: two-dimensional covalent organic frameworks derived from linear N-phenylenes
| Autor: | Jay Paul Luben, Ricardo Paupitz, Chad E. Junkermeier |
|---|---|
| Přispěvatelé: | Maui College, Universidade Estadual Paulista (Unesp) |
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Polymers and Plastics Cyclobutene Band gap FOS: Physical sciences covalent organic framework Biomaterials chemistry.chemical_compound symbols.namesake graphenylene Condensed Matter - Materials Science Fermi level Metals and Alloys Materials Science (cond-mat.mtrl-sci) Fermi energy Computational Physics (physics.comp-ph) Surfaces Coatings and Films Electronic Optical and Magnetic Materials chemistry Chemical physics symbols Density of states Density functional theory phenylene Ground state Physics - Computational Physics Covalent organic framework |
| Zdroj: | Scopus Repositório Institucional da UNESP Universidade Estadual Paulista (UNESP) instacron:UNESP |
| ISSN: | 2053-1591 |
| DOI: | 10.1088/2053-1591/ab4513 |
| Popis: | 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. 12 pages, 7 figures, 1 table |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|