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Semi-metallic Be5C2 monolayer global minimum with quasi-planar pentacoordinate carbons and negative Poisson’s ratio

Author

Listed:
  • Yu Wang

    (College of Chemistry and Materials Science, Jiangsu Key Laboratory of Biofunctional Materials, Nanjing Normal University)

  • Feng Li

    (College of Chemistry and Materials Science, Jiangsu Key Laboratory of Biofunctional Materials, Nanjing Normal University)

  • Yafei Li

    (College of Chemistry and Materials Science, Jiangsu Key Laboratory of Biofunctional Materials, Nanjing Normal University)

  • Zhongfang Chen

    (Institute for Functional Nanomaterials, University of Puerto Rico)

Abstract

Designing new materials with novel topological properties and reduced dimensionality is always desirable for material innovation. Here we report the design of a two-dimensional material, namely Be5C2 monolayer on the basis of density functional theory computations. In Be5C2 monolayer, each carbon atom binds with five beryllium atoms in almost the same plane, forming a quasi-planar pentacoordinate carbon moiety. Be5C2 monolayer appears to have good stability as revealed by its moderate cohesive energy, positive phonon modes and high melting point. It is the lowest-energy structure with the Be5C2 stoichiometry in two-dimensional space and therefore holds some promise to be realized experimentally. Be5C2 monolayer is a gapless semiconductor with a Dirac-like point in the band structure and also has an unusual negative Poisson’s ratio. If synthesized, Be5C2 monolayer may find applications in electronics and mechanics.

Suggested Citation

  • Yu Wang & Feng Li & Yafei Li & Zhongfang Chen, 2016. "Semi-metallic Be5C2 monolayer global minimum with quasi-planar pentacoordinate carbons and negative Poisson’s ratio," Nature Communications, Nature, vol. 7(1), pages 1-7, September.
    • Handle: RePEc:nat:natcom:v:7:y:2016:i:1:d:10.1038_ncomms11488
    DOI: 10.1038/ncomms11488
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