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A Historical Review of Theoretical Boron Allotropes in Various Dimensions Read chapter Read first chapter

2021 | OriginalPaper | Chapter

2. Borophenes: Insights and Predictions From Computational Analyses

Authors : Naiwrit Karmodak, Eluvathingal D. Jemmis, Boris I. Yakobson

Published in: 2D Boron: Boraphene, Borophene, Boronene

Publisher: Springer International Publishing

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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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Metadata
Title
Borophenes: Insights and Predictions From Computational Analyses
Authors
Naiwrit Karmodak
Eluvathingal D. Jemmis
Boris I. Yakobson
Copyright Year
2021
Book
2D Boron: Boraphene, Borophene, Boronene

Print ISBN: 978-3-030-49998-3

Electronic ISBN: 978-3-030-49999-0

Copyright Year: 2021

DOI
https://doi.org/10.1007/978-3-030-49999-0_2