On the Vibrational Behavior of Graphynes and Its Family: a Molecular Dynamics Investigation

S Rouhi and A Ghasemi and K Salmalian, BRAZILIAN JOURNAL OF PHYSICS, 45, 206-212 (2015).

DOI: 10.1007/s13538-014-0299-2

Molecular dynamics (MD) simulation is used to investigate the vibrational behavior of gamma-graphyne and its family. Five different nanosheet types including graphyne, graphdiyne, 3-graphyne, 4-graphyne, and 5-graphyne are considered for investigation. The fundamental natural frequencies of armchair and zigzag nanosheets with different geometrical sizes under different boundary conditions are computed. It is shown that increasing the size of gamma-graphyne results in decreasing the natural frequency. Comparing the vibrational behavior of armchair and zigzag nanosheets, it is shown that for large nanosheets, the effect of atomic structure on the fundamental natural frequency can be neglected. Besides, it is represented that increasing the number of acetylene links connecting neighboring hexagons in the structure of nanosheets leads to decreasing the frequency.

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