N-Carbophenes: Two-dimensional covalent organic frameworks derived from linear N-phenylenes
Autor(a) principal: | |
---|---|
Data de Publicação: | 2019 |
Outros Autores: | , |
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. |
id |
UNSP_91c48ddcc5a2235526f7f2f537676536 |
---|---|
oai_identifier_str |
oai:repositorio.unesp.br:11449/199537 |
network_acronym_str |
UNSP |
network_name_str |
Repositório Institucional da UNESP |
repository_id_str |
2946 |
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 |
|
_version_ |
1808129590002974720 |