Vibrational and thermodynamic properties of α -, β -, γ -, and 6, 6, 12-graphyne structures

Electronic, vibrational, and thermodynamic properties of different graphyne structures, namely α -, β -, γ -, and ##IMG## [http://ift.tt/1p79EzR] {$6,6,12$} -graphyne, are investigated through first principles–based quasi-harmonic approximation by using phonon dispersions predicted from density-functional perturbation theory. Similar to graphene, graphyne was shown to exhibit a structure with extraordinary electronic features, mechanical hardness, thermal resistance, and very high conductivity from different calculation methods. Hence, characterizing its phonon dispersions and vibrational and thermodynamic properties in a systematic way is of great importance for both understanding its fundamental molecular properties and also figuring out its phase stability issues at different temperatures. Thus, in this research work, thermodynamic stability of different graphyne allotropes is assessed by inve...

Nihan Kosku Perkgöz and Cem Sevik

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