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Impact of position and number of nitrogen atom substitution on the curvature and hydrogen adsorption properties of metallized borophene

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Abstract

Motivated by experimental observation of B36 borophene as a molecular model of bulk boron, here, we report the impact of nitrogen substitution on the electronic and chemical properties of neutral and anionic B36 clusters. Three N-doped configurations resulted from nitrogen substitution at different positions with respect to the central hexagonal hole of B36 are considered. The effect of N-doping on the structure, curvature, and π bonding pattern of the B36 is analyzed. High level of N-dopant enhances the curvature, and the cluster adopts a buckled form. We also study the binding strength between alkali metals with the pristine and N-doped substrates. Moreover, the adsorption properties of metallized substrates toward H2 molecule are explored, highlighting the role of dopant. Depending on the type of metal and the nitrogen content, the H2 adsorption energies vary in the range between − 0.11 and − 0.21 eV which fall into the range for the practical applications.

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Acknowledgements

This work is supported by the Shiraz University Research Council.

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  1. Department of Chemistry, College of Sciences, Shiraz University, Shiraz, Iran

    Azin Shahsavar & Afshan Mohajeri

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  1. Azin Shahsavar
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Correspondence to Afshan Mohajeri.

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10853_2017_1900_MOESM1_ESM.docx

The structural properties of base and doped borophene as well as hydrogen adsorption properties for metallized substrates are given in supplementary material. (DOCX 336 kb)

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Shahsavar, A., Mohajeri, A. Impact of position and number of nitrogen atom substitution on the curvature and hydrogen adsorption properties of metallized borophene. J Mater Sci 53, 4540–4553 (2018). https://doi.org/10.1007/s10853-017-1900-1

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