Graphenyldiene: a new sp2-graphene-like nanosheet
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.
| 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) |
| _version_ | 1875693326471004160 |
|---|---|
| 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. |
| dc.format.extent.es.fl_str_mv | 9 p. |
| dc.format.mimetype.es.fl_str_mv | application/pdf |
| 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 |
| format | article |
| id | COLIBRI_6a0a3f6e136179dd0dd970d58a769583 |
| 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 |
| instacron_str | Universidad de la República |
| institution | Universidad de la República |
| instname_str | Universidad de la República |
| language | eng |
| language_invalid_str_mv | en |
| network_acronym_str | COLIBRI |
| network_name_str | COLIBRI |
| oai_identifier_str | oai:colibri.udelar.edu.uy:20.500.12008/44328 |
| publishDate | 2024 |
| reponame_str | COLIBRI |
| repository.mail.fl_str_mv | karina.camps@seciu.edu.uy |
| repository.name.fl_str_mv | COLIBRI - Universidad de la República |
| repository_id_str | 4771 |
| 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. Nº 16 de C.D.C. de 07/10/2014)info:eu-repo/semantics/openAccessLicencia Creative Commons Atribución - No Comercial - Sin Derivadas (CC - By-NC-ND 4.0)GRAFENOBIFENILENONANOTECNOLOGIAGraphenyldiene: a new sp2-graphene-like nanosheetArtículoinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionreponame:COLIBRIinstname:Universidad de la Repúblicainstacron:Universidad de la RepúblicaLaranjeira, José A.S.Martins, Nicolas F.Denis, Pablo A.Sambrano, Julio R.LICENSElicense.txtlicense.txttext/plain; charset=utf-84267http://localhost:8080/xmlui/bitstream/20.500.12008/44328/5/license.txt6429389a7df7277b72b7924fdc7d47a9MD55CC-LICENSElicense_urllicense_urltext/plain; charset=utf-850http://localhost:8080/xmlui/bitstream/20.500.12008/44328/2/license_urla006180e3f5b2ad0b88185d14284c0e0MD52license_textlicense_texttext/html; charset=utf-822533http://localhost:8080/xmlui/bitstream/20.500.12008/44328/3/license_text6c3017b7467a142df6448ee4ff57d51eMD53license_rdflicense_rdfapplication/rdf+xml; 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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 |