N -Carbophenes: two-dimensional covalent organic frameworks derived from linear N -phenylenes

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dc.contributor.authorJunkermeier, Chad E.
dc.contributor.authorLuben, Jay Paul
dc.contributor.authorPaupitz, Ricardo
dc.date.accessioned2020-09-03T17:14:11Z
dc.date.available2020-09-03T17:14:11Z
dc.date.issued2019-10-02
dc.description.abstractN -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.
dc.format.extent12 pages
dc.identifier.citationMater. Res. Express 6 (2019) 115103
dc.identifier.doi10.1088/2053-1591/ab4513
dc.identifier.urihttp://hdl.handle.net/10790/5486
dc.language.isoen-US
dc.publisherIOP Publishing
dc.relation.urihttps://doi.org/10.1088/2053-1591/ab4513
dc.relation.urihttps://arxiv.org/abs/1909.06548
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 United States
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/us/
dc.subjectphenylene
dc.subjectgraphenylene
dc.subjectcovalent organic framework
dc.subjectGraphene
dc.subject.lcshgraphene
dc.titleN -Carbophenes: two-dimensional covalent organic frameworks derived from linear N -phenylenes
dc.typePapers
dc.type.dcmiText
prism.publicationnameMaterials Research Express
prism.startingpage115103
prism.volume6

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