CRYSTAL AND ELECTRONIC STRUCTURE OF 3-12 GRAPHENE FUNCTIONALIZED BY FLUORINE
The structure and electronic properties of a new structural variety of fluorographene were calculated by the density functional theory method. Only one polymorphic variety of fluorographene based on graphene 3-12 is possible, in which all atoms are in equivalent structural positions. The hexagonal u...
| Main Authors: | , |
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| Format: | Article |
| Language: | Russian |
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Tver State University
2019-12-01
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| Series: | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
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| Online Access: | https://physchemaspects.ru/2019/doi-10-26456-pcascnn-2019-11-406/?lang=en |
| _version_ | 1811327943302971392 |
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| author | M.E. Belenkov V.M. Chernov |
| author_facet | M.E. Belenkov V.M. Chernov |
| author_sort | M.E. Belenkov |
| collection | DOAJ |
| description | The structure and electronic properties of a new structural variety of fluorographene were calculated by the density functional theory method. Only one polymorphic variety of fluorographene based on graphene 3-12 is possible, in which all atoms are in equivalent structural positions. The hexagonal unit cell 3-12 of fluorographene contains 12 atoms, the sublimation energy is 13,77 eV/(CF), the band gap is 3,43 eV. |
| first_indexed | 2024-04-13T15:16:46Z |
| format | Article |
| id | doaj.art-72fcf5283d3a4e3e88f9cd837ae04574 |
| institution | Directory Open Access Journal |
| issn | 2226-4442 2658-4360 |
| language | Russian |
| last_indexed | 2024-04-13T15:16:46Z |
| publishDate | 2019-12-01 |
| publisher | Tver State University |
| record_format | Article |
| series | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| spelling | doaj.art-72fcf5283d3a4e3e88f9cd837ae045742022-12-22T02:41:50ZrusTver State UniversityФизико-химические аспекты изучения кластеров, наноструктур и наноматериалов2226-44422658-43602019-12-011140641310.26456/pcascnn/2019.11.406CRYSTAL AND ELECTRONIC STRUCTURE OF 3-12 GRAPHENE FUNCTIONALIZED BY FLUORINEM.E. Belenkov0V.M. Chernov1Chelyabinsk State University, Chelyabinsk, RussiaChelyabinsk State University, Chelyabinsk, RussiaThe structure and electronic properties of a new structural variety of fluorographene were calculated by the density functional theory method. Only one polymorphic variety of fluorographene based on graphene 3-12 is possible, in which all atoms are in equivalent structural positions. The hexagonal unit cell 3-12 of fluorographene contains 12 atoms, the sublimation energy is 13,77 eV/(CF), the band gap is 3,43 eV.https://physchemaspects.ru/2019/doi-10-26456-pcascnn-2019-11-406/?lang=engraphenefluorographeneab initio calculationscrystal structureelectronic propertiespolymorphism |
| spellingShingle | M.E. Belenkov V.M. Chernov CRYSTAL AND ELECTRONIC STRUCTURE OF 3-12 GRAPHENE FUNCTIONALIZED BY FLUORINE Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов graphene fluorographene ab initio calculations crystal structure electronic properties polymorphism |
| title | CRYSTAL AND ELECTRONIC STRUCTURE OF 3-12 GRAPHENE FUNCTIONALIZED BY FLUORINE |
| title_full | CRYSTAL AND ELECTRONIC STRUCTURE OF 3-12 GRAPHENE FUNCTIONALIZED BY FLUORINE |
| title_fullStr | CRYSTAL AND ELECTRONIC STRUCTURE OF 3-12 GRAPHENE FUNCTIONALIZED BY FLUORINE |
| title_full_unstemmed | CRYSTAL AND ELECTRONIC STRUCTURE OF 3-12 GRAPHENE FUNCTIONALIZED BY FLUORINE |
| title_short | CRYSTAL AND ELECTRONIC STRUCTURE OF 3-12 GRAPHENE FUNCTIONALIZED BY FLUORINE |
| title_sort | crystal and electronic structure of 3 12 graphene functionalized by fluorine |
| topic | graphene fluorographene ab initio calculations crystal structure electronic properties polymorphism |
| url | https://physchemaspects.ru/2019/doi-10-26456-pcascnn-2019-11-406/?lang=en |
| work_keys_str_mv | AT mebelenkov crystalandelectronicstructureof312graphenefunctionalizedbyfluorine AT vmchernov crystalandelectronicstructureof312graphenefunctionalizedbyfluorine |