Chlorgraphynes: formation path, structure and electronic properties
Abstract
The presence in graphyne sheets of a variable amount of sp2 and sp1 carbon atoms suggests a high ability of these nanostructures for saturation. E.g., covalent binding of chlorine atoms would lead to sp3- and new sp2 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 α-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.
Supporting agencies: The support of the RFBR project 13-03-00272- is gratefully acknowledged.
About the Authors
A. L. Ivanovskii
Institute of Solid State Chemistry UB RAS
Russian Federation
Russian Federation
Ekaterinburg
A. N. Enyashin
Institute of Solid State Chemistry UB RAS
Russian Federation
Russian Federation
Ekaterinburg
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Review
For citations:
Ivanovskii A.L., Enyashin A.N. Chlorgraphynes: formation path, structure and electronic properties. Nanosystems: Physics, Chemistry, Mathematics. 2014;5(4):477-485.
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