ELECTRONIC STRUCTURE OF NEW GRAPHENE POLYMORPHOUS TYPES
The structure of new polymorphic types of graphene was obtained as a result of different variants of linking of carbyne chains. Geometrically optimized structure and a number of properties of modelling derived layers were calculated using the density functional theory in the gradient approximation....
| Main Authors: | , |
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| Format: | Article |
| Language: | Russian |
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Tver State University
2016-12-01
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| Series: | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| Subjects: | |
| Online Access: | https://physchemaspects.ru/archives/2016/ФХ-2016.%20Коченгин%20АЕ.pdf |
| Summary: | The structure of new polymorphic types of graphene was obtained as a result of different variants of linking of carbyne chains. Geometrically optimized structure and a number of properties of modelling derived layers were calculated using the density functional theory in the gradient approximation. As a result of calculations, the possibility of the stable existence of fifteen new polymorphic types of graphene were established, composed of carbon atoms in two or three different crystallographic positions. The band gap of eight polymorphs is zero, and for the rest is from 0,13 to 0,59 eV. The energy of sublimation for polymorphs L4-6-8a, L4-6-8b, L4-6-8e and L4-6-8f was higher than the values of the sublimation energy of main polymorphs of graphene ( L4-8, L3-12), but lower than the energy of atomization of hexagonal graphene. |
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| ISSN: | 2226-4442 2658-4360 |