On the possibility of planar graphyne and graphdiyne chains

Density Functional Theory is used to show the possibility of the existence of planar chains of graphyne and graphidyne. The electronic and vibrational properties are calculated as a function of the chain length. Periodic boundary conditions are employed to calculate the dependence of the band gap on the wave vector. Both graphyne and graphidyne are predicted to be semi-conducting having a non zero band gap at the zone center. This gives them potential for interesting electronic applications.