Thermodynamic stability and structural parameters of carbon nano-chains

In this work, thermodynamic stability and structural parameters such as bond lengths ofpolyyne nano-chains of H−(C≡C)n−H, up to the size of H−(C≡C)40−H have beeninvestigated using Density Functional Theory (DFT). The structures of these nano-chainshave been given in Figure 1. The main goal of the present work is the investigation ofincreasing the size of chain on these properties.