Будова і властивості гексагональних вуглецевих нанокластерів C95N графеноподібної структури
The ideal multi-layered graphene, consisting of sp2-hybridized carbon atoms, has a sufficiently high chemical inertness with zero band gap. To change its physical and chemical properties, i.e. to increase reactivity and (or) to obtain a predetermined band gap, typically one has to transfer to carbon...
Збережено в:
| Дата: | 2016 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | Російська |
| Опубліковано: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2016
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| Теми: | |
| Онлайн доступ: | https://www.cpts.com.ua/index.php/cpts/article/view/375 |
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| Назва журналу: | Chemistry, Physics and Technology of Surface |
Репозитарії
Chemistry, Physics and Technology of Surface| Резюме: | The ideal multi-layered graphene, consisting of sp2-hybridized carbon atoms, has a sufficiently high chemical inertness with zero band gap. To change its physical and chemical properties, i.e. to increase reactivity and (or) to obtain a predetermined band gap, typically one has to transfer to carbon nanoclusters (CNC) with finite-size graphene structure; to create an ordered mono- or polyatomic vacancy system; to form so-called rippers; to produce substitution of one or more carbon atoms with electron donor or electron acceptor ones. You can combine several or all of these approaches.It has been shown that the hexagon-shaped CNC C96 allows us to convey all the properties of objects of this kind. It has just been chosen as the base in the study on the properties of nitrogen doped CNC (CNC-N).The equilibrium spatial structure, the electronic structure and the density distribution of single-electron energy levels of hexagon-shaped carbon nanoclusters С 95N of grapheme-like structure have been calculated by means of density functional theory method (B3LYP, basis set 6-31 G**). It has been found as follows:– the electronic ground states of odd electron isomers CNC-N C95N, in some cases, depending on the position of the nitrogen atom, is not a doublet;– the most stable C95N clusters are those where the nitrogen atom occupies the pyridinic position in zigzag edges;– equilibrium configurations of considered CNC-N C95N have characteristic features inherent in those of the original cluster C96;– the value of the chemical shift of core level N1s is the lowest for the pyridinic position of nitrogen atom and increases with distance of substituting nitrogen atom from the zigzag edge that corresponds to the experimentally found regularities of its connection with the effective charge on the nitrogen atom. |
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