Prediction of two planar carbon allotropes with large meshes
SY Ma and LZ Sun and KW Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 1172-1177 (2016).
Two novel two-dimensional (2D) carbon allotropes named C-y and C-z with large meshes are predicted based on first-principles calculations. Their formation energies are lower than that of graphdiyne, which was recently synthesized in an experiment. Molecular dynamics simulations indicate that C-y and C-z are stable even when the temperature is over 1000 K. The calculated Poisson's ratios of C-y and C-z show their anisotropic mechanical properties. The electronic structure calculations indicate that C-y is a metal, while Cz behaves as a semiconductor. Moreover, C-z shows conductive anisotropy suggesting its potential in nanoelectronic devices. Meanwhile, their well-defined mesh structures are suitable for molecular sieves.
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