Size Dependence in the Stabilities and Electronic Properties of α-Graphyne and Its Boron Nitride Analogue

  title={Size Dependence in the Stabilities and Electronic Properties of $\alpha$-Graphyne and Its Boron Nitride Analogue},
  author={V. Ongun Ozccelik and Salim Ciraci},
  journal={Journal of Physical Chemistry C},
We predict the stabilities of α-graphynes and their boron nitride analogues (α-BNyne), which are considered as competitors of graphene and two-dimensional hexagonal BN. On the basis of the first-principles plane wave method, we investigated the stability and structural transformations of these materials at different sizes using phonon dispersion calculations and ab initio finite temperature, molecular dynamics simulations. Depending on the number of additional atoms in the edges between the… Expand

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