Graphenyldiene: a new sp2-graphene-like nanosheet

Laranjeira, José A.S. - Martins, Nicolas F. - Denis, Pablo A. - Sambrano, Julio R.

Resumen:

The race and the discovery of novel two-dimensional (2D) carbon-based materials have been intensified because many are suitable for energy storage systems, thermoelectric devices, and catalysis applications. Therefore, this study introduces to the scientific community a novel 2D nanosheet named graphenyldiene (GPD), which is formed by arranging cyclobutadiene and bi-phenyl groups to create a monolayer with octadecagonal, hexagonal and tetragonal rings. The cohesive energy of GPD is only 1.37 and 0.65 eV/atom higher than graphene and biphenylene, respectively. Molecular dynamics simulations confirmed its structural and thermal stability. The GPD monolayer remains stable, with no significant deformations at around 1000 K, and the disintegration of the geometry occurs only at a temperature of 1500 K, which is characterized by the formation of an amorphous graphdiyne. The GPD electronic structure shows a direct band gap transition, 1.26 eV, at the Γ point. GPD is a promising alternative to electronic devices due to its carrier mobility of around 103.cm2/V.s. Also, the GPD satisfies the Born-Huang criterion for mechanical stability with elastic constants C11 = 157.62 N/m, C12 = 53.66 N/m and C66 = 51.98 N/m. The Bader’s topological analysis indicated that all bonds have strong shared shell characteristics. Finally, the vibrational analysis identified 54 modes, where 21 are Raman active, with A1g and E2g modes dominating the spectrum at 1347, 1685 and 1697 cm􀀀 1.

Detalles Bibliográficos
2024
GRAFENO
BIFENILENO
NANOTECNOLOGIA
Inglés
Universidad de la República
COLIBRI
https://hdl.handle.net/20.500.12008/44328
Acceso abierto
Licencia Creative Commons Atribución - No Comercial - Sin Derivadas (CC - By-NC-ND 4.0)
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author Laranjeira, José A.S.
author2 Martins, Nicolas F.
Denis, Pablo A.
Sambrano, Julio R.
author2_role author
author
author
author_facet Laranjeira, José A.S.
Martins, Nicolas F.
Denis, Pablo A.
Sambrano, Julio R.
author_role author
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collection COLIBRI
dc.contributor.filiacion.none.fl_str_mv Laranjeira José A.S., São Paulo State University (Brazil). Modeling and Molecular Simulation Group.
Martins Nicolas F., São Paulo State University (Brazil). Modeling and Molecular Simulation Group.
Denis Pablo A., Universidad de la República (Uruguay). Facultad de Química. DETEMA. Nanotecnología Computacional.
Sambrano Julio R., São Paulo State University (Brazil). Modeling and Molecular Simulation Group.
dc.creator.none.fl_str_mv Laranjeira, José A.S.
Martins, Nicolas F.
Denis, Pablo A.
Sambrano, Julio R.
dc.date.accessioned.none.fl_str_mv 2024-06-11T17:32:43Z
dc.date.available.none.fl_str_mv 2024-06-11T17:32:43Z
dc.date.issued.none.fl_str_mv 2024
dc.description.abstract.none.fl_txt_mv The race and the discovery of novel two-dimensional (2D) carbon-based materials have been intensified because many are suitable for energy storage systems, thermoelectric devices, and catalysis applications. Therefore, this study introduces to the scientific community a novel 2D nanosheet named graphenyldiene (GPD), which is formed by arranging cyclobutadiene and bi-phenyl groups to create a monolayer with octadecagonal, hexagonal and tetragonal rings. The cohesive energy of GPD is only 1.37 and 0.65 eV/atom higher than graphene and biphenylene, respectively. Molecular dynamics simulations confirmed its structural and thermal stability. The GPD monolayer remains stable, with no significant deformations at around 1000 K, and the disintegration of the geometry occurs only at a temperature of 1500 K, which is characterized by the formation of an amorphous graphdiyne. The GPD electronic structure shows a direct band gap transition, 1.26 eV, at the Γ point. GPD is a promising alternative to electronic devices due to its carrier mobility of around 103.cm2/V.s. Also, the GPD satisfies the Born-Huang criterion for mechanical stability with elastic constants C11 = 157.62 N/m, C12 = 53.66 N/m and C66 = 51.98 N/m. The Bader’s topological analysis indicated that all bonds have strong shared shell characteristics. Finally, the vibrational analysis identified 54 modes, where 21 are Raman active, with A1g and E2g modes dominating the spectrum at 1347, 1685 and 1697 cm􀀀 1.
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dc.identifier.citation.es.fl_str_mv Laranjeira, J, Martins, N, Denis, P y otro. "Graphenyldiene: a new sp2-graphene-like nanosheet". Carbon Trends [en línea] v.14, 2024, e100321. DOI: 10.1016/j.cartre.2024.100321
dc.identifier.doi.none.fl_str_mv 10.1016/j.cartre.2024.100321
dc.identifier.uri.none.fl_str_mv https://hdl.handle.net/20.500.12008/44328
dc.language.iso.none.fl_str_mv en
eng
dc.publisher.es.fl_str_mv Elsevier
dc.relation.none.fl_str_mv Carbon Trends v.14, 2024. -- e100321.
dc.rights.license.none.fl_str_mv Licencia Creative Commons Atribución - No Comercial - Sin Derivadas (CC - By-NC-ND 4.0)
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
dc.source.none.fl_str_mv reponame:COLIBRI
instname:Universidad de la República
instacron:Universidad de la República
dc.subject.other.es.fl_str_mv GRAFENO
BIFENILENO
NANOTECNOLOGIA
dc.title.none.fl_str_mv Graphenyldiene: a new sp2-graphene-like nanosheet
dc.type.es.fl_str_mv Artículo
dc.type.none.fl_str_mv info:eu-repo/semantics/article
dc.type.version.none.fl_str_mv info:eu-repo/semantics/publishedVersion
description The race and the discovery of novel two-dimensional (2D) carbon-based materials have been intensified because many are suitable for energy storage systems, thermoelectric devices, and catalysis applications. Therefore, this study introduces to the scientific community a novel 2D nanosheet named graphenyldiene (GPD), which is formed by arranging cyclobutadiene and bi-phenyl groups to create a monolayer with octadecagonal, hexagonal and tetragonal rings. The cohesive energy of GPD is only 1.37 and 0.65 eV/atom higher than graphene and biphenylene, respectively. Molecular dynamics simulations confirmed its structural and thermal stability. The GPD monolayer remains stable, with no significant deformations at around 1000 K, and the disintegration of the geometry occurs only at a temperature of 1500 K, which is characterized by the formation of an amorphous graphdiyne. The GPD electronic structure shows a direct band gap transition, 1.26 eV, at the Γ point. GPD is a promising alternative to electronic devices due to its carrier mobility of around 103.cm2/V.s. Also, the GPD satisfies the Born-Huang criterion for mechanical stability with elastic constants C11 = 157.62 N/m, C12 = 53.66 N/m and C66 = 51.98 N/m. The Bader’s topological analysis indicated that all bonds have strong shared shell characteristics. Finally, the vibrational analysis identified 54 modes, where 21 are Raman active, with A1g and E2g modes dominating the spectrum at 1347, 1685 and 1697 cm􀀀 1.
eu_rights_str_mv openAccess
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identifier_str_mv Laranjeira, J, Martins, N, Denis, P y otro. "Graphenyldiene: a new sp2-graphene-like nanosheet". Carbon Trends [en línea] v.14, 2024, e100321. DOI: 10.1016/j.cartre.2024.100321
10.1016/j.cartre.2024.100321
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publishDate 2024
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repository.mail.fl_str_mv karina.camps@seciu.edu.uy
repository.name.fl_str_mv COLIBRI - Universidad de la República
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rights_invalid_str_mv Licencia Creative Commons Atribución - No Comercial - Sin Derivadas (CC - By-NC-ND 4.0)
spelling Laranjeira José A.S., São Paulo State University (Brazil). Modeling and Molecular Simulation Group.Martins Nicolas F., São Paulo State University (Brazil). Modeling and Molecular Simulation Group.Denis Pablo A., Universidad de la República (Uruguay). Facultad de Química. DETEMA. Nanotecnología Computacional.Sambrano Julio R., São Paulo State University (Brazil). Modeling and Molecular Simulation Group.2024-06-11T17:32:43Z2024-06-11T17:32:43Z2024Laranjeira, J, Martins, N, Denis, P y otro. "Graphenyldiene: a new sp2-graphene-like nanosheet". Carbon Trends [en línea] v.14, 2024, e100321. DOI: 10.1016/j.cartre.2024.100321https://hdl.handle.net/20.500.12008/4432810.1016/j.cartre.2024.100321The race and the discovery of novel two-dimensional (2D) carbon-based materials have been intensified because many are suitable for energy storage systems, thermoelectric devices, and catalysis applications. Therefore, this study introduces to the scientific community a novel 2D nanosheet named graphenyldiene (GPD), which is formed by arranging cyclobutadiene and bi-phenyl groups to create a monolayer with octadecagonal, hexagonal and tetragonal rings. The cohesive energy of GPD is only 1.37 and 0.65 eV/atom higher than graphene and biphenylene, respectively. Molecular dynamics simulations confirmed its structural and thermal stability. The GPD monolayer remains stable, with no significant deformations at around 1000 K, and the disintegration of the geometry occurs only at a temperature of 1500 K, which is characterized by the formation of an amorphous graphdiyne. The GPD electronic structure shows a direct band gap transition, 1.26 eV, at the Γ point. GPD is a promising alternative to electronic devices due to its carrier mobility of around 103.cm2/V.s. Also, the GPD satisfies the Born-Huang criterion for mechanical stability with elastic constants C11 = 157.62 N/m, C12 = 53.66 N/m and C66 = 51.98 N/m. The Bader’s topological analysis indicated that all bonds have strong shared shell characteristics. Finally, the vibrational analysis identified 54 modes, where 21 are Raman active, with A1g and E2g modes dominating the spectrum at 1347, 1685 and 1697 cm􀀀 1.Submitted by Cabrera Jeniffer (jenikana@gmail.com) on 2024-06-11T17:31:48Z No. of bitstreams: 2 license_rdf: 25790 bytes, checksum: 489f03e71d39068f329bdec8798bce58 (MD5) Graphenyldiene A new sp2-graphene-like nanosheet.pdf: 6414896 bytes, checksum: 14b991ccdf57def8d3fc83f1ecf07e1e (MD5)Made available in DSpace by Seroubian Mabel (mabel.seroubian@seciu.edu.uy) on 2024-06-11T17:32:43Z (GMT). No. of bitstreams: 2 license_rdf: 25790 bytes, checksum: 489f03e71d39068f329bdec8798bce58 (MD5) Graphenyldiene A new sp2-graphene-like nanosheet.pdf: 6414896 bytes, checksum: 14b991ccdf57def8d3fc83f1ecf07e1e (MD5) Previous issue date: 20249 p.application/pdfenengElsevierCarbon Trends v.14, 2024. -- e100321.Las obras depositadas en el Repositorio se rigen por la Ordenanza de los Derechos de la Propiedad Intelectual de la Universidad de la República.(Res. Nº 91 de C.D.C. de 8/III/1994 – D.O. 7/IV/1994) y por la Ordenanza del Repositorio Abierto de la Universidad de la República (Res. 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- Universidad de la Repúblicafalse
spellingShingle Graphenyldiene: a new sp2-graphene-like nanosheet
Laranjeira, José A.S.
GRAFENO
BIFENILENO
NANOTECNOLOGIA
status_str publishedVersion
title Graphenyldiene: a new sp2-graphene-like nanosheet
title_full Graphenyldiene: a new sp2-graphene-like nanosheet
title_fullStr Graphenyldiene: a new sp2-graphene-like nanosheet
title_full_unstemmed Graphenyldiene: a new sp2-graphene-like nanosheet
title_short Graphenyldiene: a new sp2-graphene-like nanosheet
title_sort Graphenyldiene: a new sp2-graphene-like nanosheet
topic GRAFENO
BIFENILENO
NANOTECNOLOGIA
url https://hdl.handle.net/20.500.12008/44328