Електроннi властивостi функцiоналiзованих графенових нанострiчок
Distributions of valence electron density in and the electron energy spectrum of graphene nanoribbons covered with hydrogen, fluorine, or oxygen atoms have been calculated ab initio in the framework of the density functional and pseudopotential theories. The emergence of a forbidden gap for graphene...
Збережено в:
| Дата: | 2018 |
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| Автор: | |
| Формат: | Стаття |
| Мова: | English Ukrainian |
| Опубліковано: |
Publishing house "Academperiodika"
2018
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| Теми: | |
| Онлайн доступ: | https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2018307 |
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| Назва журналу: | Ukrainian Journal of Physics |
Репозитарії
Ukrainian Journal of Physics| Резюме: | Distributions of valence electron density in and the electron energy spectrum of graphene nanoribbons covered with hydrogen, fluorine, or oxygen atoms have been calculated ab initio in the framework of the density functional and pseudopotential theories. The emergence of a forbidden gap for graphene nanoribbons with zigzag edges and 9.23 ˚ A in width and its absence in an unconfined graphene plane are shown. The forbidden gap is demonstrated to decrease, as the graphene nanoribbon width increases. For graphene nanoribbons with hydrogen-decorated edges, the energy gap disappears. The interaction between a hydrogen atom and carbon atoms in the graphene nanoribbon plane that are coordinated in accordance with the sp2-hybridization is shown to induce local changes of the hybridization to the sp3 type. |
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