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

Detalhes bibliográficos
Autor(a) principal: Junkermeier, Chad E
Data de Publicação: 2019
Outros Autores: Luben, Jay Paul, Paupitz, Ricardo [UNESP]
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1088/2053-1591/ab4513
http://hdl.handle.net/11449/199537
Resumo: 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 of carbophene single layers, bilayers, and bulk systems were 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 play 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.
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spelling N-Carbophenes: Two-dimensional covalent organic frameworks derived from linear N-phenylenescovalent organic frameworkgraphenylenephenyleneN-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 of carbophene single layers, bilayers, and bulk systems were 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 play 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.Department of Science Technology Engineering and Mathematics University of Hawai'i Maui CollegeDepartamento de Física IGCE Universidade Estadual Paulista UNESPDepartamento de Física IGCE Universidade Estadual Paulista UNESPMaui CollegeUniversidade Estadual Paulista (Unesp)Junkermeier, Chad ELuben, Jay PaulPaupitz, Ricardo [UNESP]2020-12-12T01:42:36Z2020-12-12T01:42:36Z2019-10-02info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1088/2053-1591/ab4513Materials Research Express, v. 6, n. 11, 2019.2053-1591http://hdl.handle.net/11449/19953710.1088/2053-1591/ab45132-s2.0-85073824579Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengMaterials Research Expressinfo:eu-repo/semantics/openAccess2021-10-23T07:59:09Zoai:repositorio.unesp.br:11449/199537Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-06T00:09:15.970603Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv N-Carbophenes: Two-dimensional covalent organic frameworks derived from linear N-phenylenes
title N-Carbophenes: Two-dimensional covalent organic frameworks derived from linear N-phenylenes
spellingShingle N-Carbophenes: Two-dimensional covalent organic frameworks derived from linear N-phenylenes
Junkermeier, Chad E
covalent organic framework
graphenylene
phenylene
title_short N-Carbophenes: Two-dimensional covalent organic frameworks derived from linear N-phenylenes
title_full N-Carbophenes: Two-dimensional covalent organic frameworks derived from linear N-phenylenes
title_fullStr N-Carbophenes: Two-dimensional covalent organic frameworks derived from linear N-phenylenes
title_full_unstemmed N-Carbophenes: Two-dimensional covalent organic frameworks derived from linear N-phenylenes
title_sort N-Carbophenes: Two-dimensional covalent organic frameworks derived from linear N-phenylenes
author Junkermeier, Chad E
author_facet Junkermeier, Chad E
Luben, Jay Paul
Paupitz, Ricardo [UNESP]
author_role author
author2 Luben, Jay Paul
Paupitz, Ricardo [UNESP]
author2_role author
author
dc.contributor.none.fl_str_mv Maui College
Universidade Estadual Paulista (Unesp)
dc.contributor.author.fl_str_mv Junkermeier, Chad E
Luben, Jay Paul
Paupitz, Ricardo [UNESP]
dc.subject.por.fl_str_mv covalent organic framework
graphenylene
phenylene
topic covalent organic framework
graphenylene
phenylene
description 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 of carbophene single layers, bilayers, and bulk systems were 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 play 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.
publishDate 2019
dc.date.none.fl_str_mv 2019-10-02
2020-12-12T01:42:36Z
2020-12-12T01:42:36Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://dx.doi.org/10.1088/2053-1591/ab4513
Materials Research Express, v. 6, n. 11, 2019.
2053-1591
http://hdl.handle.net/11449/199537
10.1088/2053-1591/ab4513
2-s2.0-85073824579
url http://dx.doi.org/10.1088/2053-1591/ab4513
http://hdl.handle.net/11449/199537
identifier_str_mv Materials Research Express, v. 6, n. 11, 2019.
2053-1591
10.1088/2053-1591/ab4513
2-s2.0-85073824579
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Materials Research Express
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.source.none.fl_str_mv Scopus
reponame:Repositório Institucional da UNESP
instname:Universidade Estadual Paulista (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Repositório Institucional da UNESP
collection Repositório Institucional da UNESP
repository.name.fl_str_mv Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)
repository.mail.fl_str_mv
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