Prediction of two planar carbon allotropes with large meshes

Literature Information

Publication Date 2015-11-26
DOI 10.1039/C5CP04319K
Impact Factor 3.676
Authors

ShuangYing Ma, L. Z. Sun, K. W. Zhang


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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