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Наносистемы: физика, химия, математика, 2014, том 5, выпуск 4, страницы 477–485
(Mi nano878)
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Chlorgraphynes: formation path, structure and electronic properties
A. L. Ivanovskii, A. N. Enyashin Institute of Solid State Chemistry UB RAS, Ekaterinburg, Russia
Аннотация:
The presence in graphyne sheets of a variable amount of $sp^2$ and $sp^1$ carbon atoms suggests a high ability of these nanostructures for saturation. E.g., covalent binding of chlorine atoms would lead to $sp^3$- and new $sp^2$ hybridized carbon atoms, and the emergence of chlorgraphynes (chlorinated graphynes) with variable Cl/C stoichiometry may be expected. Here, employing DFT band structure calculations, a series of new graphyne derivatives – layered chlorgraphynes – is examined on example of $\alpha$-graphyne. The possible formation path of chlorgraphynes as a set of consecutive free-radical additions of Cl atoms is established. From examples of a few representative compounds, the trends in the structural and electronic properties are discussed, depending on their stoichiometry.
Ключевые слова:
graphynes, carbon allotropes, graphene derivatives, DFT calculations.
Поступила в редакцию: 16.06.2014 Исправленный вариант: 30.06.2014
Образец цитирования:
A. L. Ivanovskii, A. N. Enyashin, “Chlorgraphynes: formation path, structure and electronic properties”, Наносистемы: физика, химия, математика, 5:4 (2014), 477–485
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/nano878 https://www.mathnet.ru/rus/nano/v5/i4/p477
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Страница аннотации: | 74 | PDF полного текста: | 28 |
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