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

Authors: Nihan Kosku Perkgoz; Nihan Kosku Perkgoz; Cem Sevik;

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

Abstract

Electronic, vibrational, and thermodynamic properties of different graphyne structures, namely α-, β-, γ-, and 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 investigating vibrational properties, lattice thermal expansion coefficients, and Gibbs free energy. According to our results, although the imaginary vibrational frequencies exist for β-graphyne, there is no such a negative behavior for α-, γ-, and 6, 6, 12-graphyne structures. In general, the Grüneisen parameters and linear thermal expansion coefficients of these structures are calculated to be rather more negative when compared to those of the graphene structure. In addition, the predicted difference between the binding energies per atom for the structures of graphene and graphyne points out that graphyne networks have relatively lower phase stability in comparison with the graphene structures.

Keywords

Lattice thermal expansion coefficients, Harmonic theory, Chemistry(all), Graphyne, quasi harmonic theory, Bioengineering, Binding energy, Density-functional perturbation theory, Vibrational properties, Thermodynamic properties, Linear thermal expansion coefficients, Materials Science(all), Phase stability, Acoustic dispersion, graphyne, Electrical and Electronic Engineering, Mechanical Engineering, graphene, Molecular properties, 541, Thermal expansion coefficients, Thermoacoustics, Mechanics of Materials, thermal expansion coefficient, Graphene, Thermal expansion

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    73
    popularity
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    Top 10%
    influence
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    Top 10%
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    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Top 10%
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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
73
Top 10%
Top 10%
Top 10%
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