Geodesic
Chlorgraphynes: formation path, structure and electronic properties
Nanosistemy: fizika, himiâ, matematika, Tome 5 (2014) no. 4, pp. 477-485

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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.
Keywords: graphynes, carbon allotropes, graphene derivatives, DFT calculations. 
@article{NANO_2014_5_4_a2,
     author = {A. L. Ivanovskii and A. N. Enyashin},
     title = {Chlorgraphynes: formation path, structure and electronic properties},
     journal = {Nanosistemy: fizika, himi\^a, matematika},
     pages = {477--485},
     publisher = {mathdoc},
     volume = {5},
     number = {4},
     year = {2014},
     language = {en},
     url = {http://geodesic.mathdoc.fr/item/NANO_2014_5_4_a2/}
}
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A. L. Ivanovskii; A. N. Enyashin. Chlorgraphynes: formation path, structure and electronic properties. Nanosistemy: fizika, himiâ, matematika, Tome 5 (2014) no. 4, pp. 477-485. http://geodesic.mathdoc.fr/item/NANO_2014_5_4_a2/