A DFT study on graphyne fluorination

作者：Hosseini Javad; Bodaghi Ali; Soleymanabadi Hamed^*

来源：Russian Journal of Physical Chemistry, 2017, 91(1): 116-123.

DOI：10.1134/S0036024417010095

• semiconductors
• nanostructures
• ab initio
• electronic properties

Graphynes, lattices of benzene rings connected by acetylene bonds, are mono-atomic-thick planar sheets of sp- and sp (2)-bonded carbons (C-I and C-II, respectively), differing from sp (2) hybridized graphenes. Here, employing density functional calculations, we investigated the f luorination of a graphyne layer with atomic and molecular f luorines. It was found that atomic F prefers to be adsorbed on a C-II atom, releasing an energy of 2.25 eV. The molecular F-2 was found to be adsorbed on a -CaeC- linkage and dissociated to two F atoms. In the most stable state, calculated barrier and dissociation energies for this process are about 2.90 and 4.02 eV. Both atomic and molecular interaction processes significantly reduce the HOMO/LUMO gap. Finally, we investigated the thermodynamic feasibility of the following reaction: Graphyne + 9F(2) -> Graphyne-F-18.

• 出版日期2017-1