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Borophenes: Insights and Predictions From Computational Analyses

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2D Boron: Boraphene, Borophene, Boronene

Abstract

The structural chemistry of Boron has always been very challenging. The recent discovery of two-dimensional boron phases (borophenes) on the metal templates has been one of the remarkable developments in the chemistry of boron. However, borophene is bound to have different structural variations, depending upon the synthetic techniques. Though always consisting of triangular networks, the nonplanar distortions and distribution of hexagonal holes to varying hole densities lead to dramatic modifications in structural preferences and stability. In this chapter, the recent theoretical advancements, which led fundamental contributions in understanding the structural chemistry of two- dimensional boron phases are discussed. Drawing relationships to the planar boron clusters and extended boron compounds, many structural possibilities are predicted, which eventually influenced several experimental efforts to synthesize these phases. Electron counting strategies are introduced based upon benzenoid aromaticity and MgB2, to understand their electronic structure and stability. With the help of molecular dynamics simulations on different metal surfaces and the electron density mapping, probable atomic arrangements and growth mechanisms of the recently synthesized borophenes phases are arrived at. These structural variations in borophene phases are reminiscent of the structural chemistry of 3D boron allotropes, where the presence of fractional occupancies and crystallization procedures bring in significant structural polymorphism.

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Authors and Affiliations

  1. Department of Physics, University of North Texas, Denton, TX, USA

    Naiwrit Karmodak

  2. IPC Department, Indian Institute of Science, Bangalore, Karnataka, India

    Eluvathingal D. Jemmis

  3. Department of Materials Science and NanoEngineering and Department of Chemistry, Rice University, Houston, TX, USA

    Boris I. Yakobson

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  1. Naiwrit Karmodak
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  2. Eluvathingal D. Jemmis
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  3. Boris I. Yakobson
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Correspondence to Eluvathingal D. Jemmis or Boris I. Yakobson .

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  1. The Institute for Solid State Physics, The University of Tokyo, Kashiwa, Chiba, Japan

    Iwao Matsuda

  2. Institute of Physics, Chinese Academy of Science, Beijing, China

    Kehui Wu

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Karmodak, N., Jemmis, E.D., Yakobson, B.I. (2021). Borophenes: Insights and Predictions From Computational Analyses. In: Matsuda, I., Wu, K. (eds) 2D Boron: Boraphene, Borophene, Boronene. Springer, Cham. https://doi.org/10.1007/978-3-030-49999-0_2

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