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The Role of Holes in Borophenes: An Ab Initio Study of Their Structure and Stability with and without Metal Templates

Karmodak, Naiwrit and Jemmis, Eluvathingal D (2017) The Role of Holes in Borophenes: An Ab Initio Study of Their Structure and Stability with and without Metal Templates. In: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 56 (34). pp. 10093-10097.

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Official URL: http://doi.org/10.1002/anie.201610584

Abstract

An electron-counting strategy starting from magnesium boride was used to show the inevitability of hexagonal holes in 2D borophene. The number (hole density, HD) and distribution of the hexagonal holes determine the binding energy per boron atom in monolayer borophenes. The relationship between binding energy and HD changes dramatically when the borophene is placed on a Ag(111) surface. The distribution of holes in borophenes on Ag(111) surfaces depends on the temperature. DFT calculations show that aside from the previously reported S1 and S2 borophene phases, other polymorphs may also be competitive. Plots of the electron density distribution of the boron sheets suggest that the observed STM image of an S2 phase corresponds to a sheet with a HDof 2/15 instead of a sheet witha HDof 1/5. The hole density and the hole distribution echo the distribution of vacancies and extra occupancies in complex beta-rhombohedral boron.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the WILEY-V C H VERLAG GMBH, POSTFACH 101161, 69451 WEINHEIM, GERMANY
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Depositing User: Id for Latest eprints
Date Deposited: 01 Sep 2017 06:49
Last Modified: 01 Sep 2017 06:49
URI: http://eprints.iisc.ac.in/id/eprint/57696

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