Titulo:
REACTIVITY PARAMETERS OF BLACK GRAPHENE VS. WHITE GRAPHENE WITH DIMENSIONS OF 1.0 NM2: A COMPUTATIONAL QUANTUM CHEMISTRY STUDY
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Sumario:
This study calculated reactivity parameters of extended graphene (black graphene with D2h symmetry) and boron nitride (h-BN) (white graphene with C2v symmetry), both with dimensions of 1.0 nm2, using the density functional theory (DFT) combined with an HCTH/GGA/DNP methodology. For structural stability, we considered the criterion of obtaining positive eigenvalues in the Hessian matrix. For reactivity parameters (chemical potential, chemical hardness, gap, and electrophilic index), the HOMO and LUMO molecular orbitals were considered. Furthermore, the molecular density of states (DOS) and electrical and electronic properties were reported. The results indicate that white graphene is much more stable, but also more reactive than black graph... Ver más
Guardado en:
1794-1237
2463-0950
12
2016-05-16
45
52
info:eu-repo/semantics/openAccess
http://purl.org/coar/access_right/c_abf2
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metarevistapublica_eia_revistaeia_englishversion_8_article_984 |
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REACTIVITY PARAMETERS OF BLACK GRAPHENE VS. WHITE GRAPHENE WITH DIMENSIONS OF 1.0 NM2: A COMPUTATIONAL QUANTUM CHEMISTRY STUDY REACTIVITY PARAMETERS OF BLACK GRAPHENE VS. WHITE GRAPHENE WITH DIMENSIONS OF 1.0 NM2: A COMPUTATIONAL QUANTUM CHEMISTRY STUDY This study calculated reactivity parameters of extended graphene (black graphene with D2h symmetry) and boron nitride (h-BN) (white graphene with C2v symmetry), both with dimensions of 1.0 nm2, using the density functional theory (DFT) combined with an HCTH/GGA/DNP methodology. For structural stability, we considered the criterion of obtaining positive eigenvalues in the Hessian matrix. For reactivity parameters (chemical potential, chemical hardness, gap, and electrophilic index), the HOMO and LUMO molecular orbitals were considered. Furthermore, the molecular density of states (DOS) and electrical and electronic properties were reported. The results indicate that white graphene is much more stable, but also more reactive than black graphene. This is due to the values obtained for chemical hardness (1.157 eV and 0.329 eV, respectively), chemical potential (2.39 eV and 3.85 eV, respectively), and gap (2.313 eV and 0.657 eV, respectively). The electrophilic index values indicate that black graphene could adsorb molecules on its surface preferentially through physisorption (ε = 0.0 eV), while white graphene could be more suitable for chemisorption given the observed non-zero values (ε = 0.28 eV). Araujo Contreras, Vianeis De Jesús Castellano, Olga Lucía Sambrano Rojas, Samuel Eligio Bertel Palencia, Ramón De Jesús Graphene boron nitride density functional theory molecular orbitals reactivity parameters. 12 2 Núm. 2 , Año 2016 : Special Edition of Nanoscience and Nanotechnology (2) Artículo de revista Journal article 2016-05-16 00:00:00 2016-05-16 00:00:00 2016-05-16 application/pdf Revista EIA / English version Revista EIA / English version 1794-1237 2463-0950 https://revistas.eia.edu.co/index.php/Reveiaenglish/article/view/984 https://revistas.eia.edu.co/index.php/Reveiaenglish/article/view/984 spa https://creativecommons.org/licenses/by-nc-sa/4.0/ 45 52 https://revistas.eia.edu.co/index.php/Reveiaenglish/article/download/984/894 info:eu-repo/semantics/article http://purl.org/coar/resource_type/c_6501 http://purl.org/redcol/resource_type/ARTREF info:eu-repo/semantics/publishedVersion http://purl.org/coar/version/c_970fb48d4fbd8a85 info:eu-repo/semantics/openAccess http://purl.org/coar/access_right/c_abf2 Text Publication |
| institution |
UNIVERSIDAD EIA |
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https://nuevo.metarevistas.org/UNIVERSIDADEIA/logo.png |
| country_str |
Colombia |
| collection |
Revista EIA / English version |
| title |
REACTIVITY PARAMETERS OF BLACK GRAPHENE VS. WHITE GRAPHENE WITH DIMENSIONS OF 1.0 NM2: A COMPUTATIONAL QUANTUM CHEMISTRY STUDY |
| spellingShingle |
REACTIVITY PARAMETERS OF BLACK GRAPHENE VS. WHITE GRAPHENE WITH DIMENSIONS OF 1.0 NM2: A COMPUTATIONAL QUANTUM CHEMISTRY STUDY Araujo Contreras, Vianeis De Jesús Castellano, Olga Lucía Sambrano Rojas, Samuel Eligio Bertel Palencia, Ramón De Jesús Graphene boron nitride density functional theory molecular orbitals reactivity parameters. |
| title_short |
REACTIVITY PARAMETERS OF BLACK GRAPHENE VS. WHITE GRAPHENE WITH DIMENSIONS OF 1.0 NM2: A COMPUTATIONAL QUANTUM CHEMISTRY STUDY |
| title_full |
REACTIVITY PARAMETERS OF BLACK GRAPHENE VS. WHITE GRAPHENE WITH DIMENSIONS OF 1.0 NM2: A COMPUTATIONAL QUANTUM CHEMISTRY STUDY |
| title_fullStr |
REACTIVITY PARAMETERS OF BLACK GRAPHENE VS. WHITE GRAPHENE WITH DIMENSIONS OF 1.0 NM2: A COMPUTATIONAL QUANTUM CHEMISTRY STUDY |
| title_full_unstemmed |
REACTIVITY PARAMETERS OF BLACK GRAPHENE VS. WHITE GRAPHENE WITH DIMENSIONS OF 1.0 NM2: A COMPUTATIONAL QUANTUM CHEMISTRY STUDY |
| title_sort |
reactivity parameters of black graphene vs. white graphene with dimensions of 1.0 nm2: a computational quantum chemistry study |
| description |
This study calculated reactivity parameters of extended graphene (black graphene with D2h symmetry) and boron nitride (h-BN) (white graphene with C2v symmetry), both with dimensions of 1.0 nm2, using the density functional theory (DFT) combined with an HCTH/GGA/DNP methodology. For structural stability, we considered the criterion of obtaining positive eigenvalues in the Hessian matrix. For reactivity parameters (chemical potential, chemical hardness, gap, and electrophilic index), the HOMO and LUMO molecular orbitals were considered. Furthermore, the molecular density of states (DOS) and electrical and electronic properties were reported. The results indicate that white graphene is much more stable, but also more reactive than black graphene. This is due to the values obtained for chemical hardness (1.157 eV and 0.329 eV, respectively), chemical potential (2.39 eV and 3.85 eV, respectively), and gap (2.313 eV and 0.657 eV, respectively). The electrophilic index values indicate that black graphene could adsorb molecules on its surface preferentially through physisorption (ε = 0.0 eV), while white graphene could be more suitable for chemisorption given the observed non-zero values (ε = 0.28 eV).
|
| author |
Araujo Contreras, Vianeis De Jesús Castellano, Olga Lucía Sambrano Rojas, Samuel Eligio Bertel Palencia, Ramón De Jesús |
| author_facet |
Araujo Contreras, Vianeis De Jesús Castellano, Olga Lucía Sambrano Rojas, Samuel Eligio Bertel Palencia, Ramón De Jesús |
| topicspa_str_mv |
Graphene boron nitride density functional theory molecular orbitals reactivity parameters. |
| topic |
Graphene boron nitride density functional theory molecular orbitals reactivity parameters. |
| topic_facet |
Graphene boron nitride density functional theory molecular orbitals reactivity parameters. |
| citationvolume |
12 |
| citationissue |
2 |
| citationedition |
Núm. 2 , Año 2016 : Special Edition of Nanoscience and Nanotechnology (2) |
| publisher |
Revista EIA / English version |
| ispartofjournal |
Revista EIA / English version |
| source |
https://revistas.eia.edu.co/index.php/Reveiaenglish/article/view/984 |
| language |
spa |
| format |
Article |
| rights |
https://creativecommons.org/licenses/by-nc-sa/4.0/ info:eu-repo/semantics/openAccess http://purl.org/coar/access_right/c_abf2 |
| type_driver |
info:eu-repo/semantics/article |
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http://purl.org/coar/resource_type/c_6501 |
| type_version |
info:eu-repo/semantics/publishedVersion |
| type_coarversion |
http://purl.org/coar/version/c_970fb48d4fbd8a85 |
| type_content |
Text |
| publishDate |
2016-05-16 |
| date_accessioned |
2016-05-16 00:00:00 |
| date_available |
2016-05-16 00:00:00 |
| url |
https://revistas.eia.edu.co/index.php/Reveiaenglish/article/view/984 |
| url_doi |
https://revistas.eia.edu.co/index.php/Reveiaenglish/article/view/984 |
| issn |
1794-1237 |
| eissn |
2463-0950 |
| citationstartpage |
45 |
| citationendpage |
52 |
| url2_str_mv |
https://revistas.eia.edu.co/index.php/Reveiaenglish/article/download/984/894 |
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1811200281182994432 |