960化工网
Prediction of two planar carbon allotropes with large meshes†
ShuangYing Ma,L. Z. Sun,K. W. Zhang
Physical Chemistry Chemical Physics Pub Date : 11/26/2015 00:00:00 , DOI:10.1039/C5CP04319K
Abstract

Two novel two-dimensional (2D) carbon allotropes named Cy and Cz 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 Cy and Cz are stable even when the temperature is over 1000 K. The calculated Poisson's ratios of Cy and Cz show their anisotropic mechanical properties. The electronic structure calculations indicate that Cy is a metal, while Cz behaves as a semiconductor. Moreover, Cz shows conductive anisotropy suggesting its potential in nanoelectronic devices. Meanwhile, their well-defined mesh structures are suitable for molecular sieves.

Graphical abstract: Prediction of two planar carbon allotropes with large meshes
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