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Probing the Synthesis of Two-Dimensional Boron by First-Principles Computations

Authors

  • Yuanyue Liu,

    1. Department of Mechanical Engineering and Materials Science, Department of Chemistry, and The Smalley Institute for Nanoscale Science and Technology, Rice University, Houston, TX 77005 (USA)
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  • Dr. Evgeni S. Penev,

    1. Department of Mechanical Engineering and Materials Science, Department of Chemistry, and The Smalley Institute for Nanoscale Science and Technology, Rice University, Houston, TX 77005 (USA)
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  • Prof. Boris I. Yakobson

    Corresponding author
    1. Department of Mechanical Engineering and Materials Science, Department of Chemistry, and The Smalley Institute for Nanoscale Science and Technology, Rice University, Houston, TX 77005 (USA)
    • Department of Mechanical Engineering and Materials Science, Department of Chemistry, and The Smalley Institute for Nanoscale Science and Technology, Rice University, Houston, TX 77005 (USA)

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  • This work was supported by the Department of Energy, BES Grant No. ER46598. The computations were performed at 1) the NICS, through allocation TG-DMR100029; 2) the NERSC, supported by the Office of Science of the DOE under Contract No. DE-AC02-05CH11231; and 3) the DAVINCI, funded by NSF under Grant No. OCI-0959097. We thank Zhuhua Zhang and Hoonkyung Lee for useful discussions.

Abstract

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Boron synthesis, in theory: Although two-dimensional boron sheets have attracted considerable interest because of their theoretically predicted properties, synthesis of such sheets remains a challenge. The feasibility of different synthetic methods for two-dimensional boron sheets (see picture; red) was assessed using first-principles calculations, possibly paving the way towards its application in nanoelectronics.

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