Two‐Dimensional Boron Monolayers Mediated by Metal Substrates
Abstract
Abstract Two‐dimensional (2D) materials, such as graphene and boron nitride, have specific lattice structures independent of external conditions. In contrast, the structure of 2D boron sensitively depends on metal substrate, as we show herein using the cluster expansion method and a newly developed surface structure‐search method, both based on first‐principles calculations. The preferred 2D boron on weaker interacting Au is nonplanar with significant buckling and numerous polymorphs as in vacuum, whereas on more reactive Ag, Cu, and Ni, the polymorphic energy degeneracy is lifted and a particular planar structure is found to be most stable. We also show that a layer composed of icosahedral B 12 is unfavorable on Cu and Ni but unexpectedly becomes a possible minimum on Au and Ag. The substrate‐dependent 2D boron choices originate from a competition between the strain energy of buckling and chemical energy of electronic hybridization between boron and metal.
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1997299
- Grant/Contract Number:
- SC0001479
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Angewandte Chemie (International Edition)
- Additional Journal Information:
- Journal Name: Angewandte Chemie (International Edition) Journal Volume: 54 Journal Issue: 44; Journal ID: ISSN 1433-7851
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- Germany
- Language:
- English
Citation Formats
Zhang, Zhuhua, Yang, Yang, Gao, Guoying, and Yakobson, Boris I. Two‐Dimensional Boron Monolayers Mediated by Metal Substrates. Germany: N. p., 2015.
Web. doi:10.1002/anie.201505425.
Zhang, Zhuhua, Yang, Yang, Gao, Guoying, & Yakobson, Boris I. Two‐Dimensional Boron Monolayers Mediated by Metal Substrates. Germany. https://doi.org/10.1002/anie.201505425
Zhang, Zhuhua, Yang, Yang, Gao, Guoying, and Yakobson, Boris I. Wed .
"Two‐Dimensional Boron Monolayers Mediated by Metal Substrates". Germany. https://doi.org/10.1002/anie.201505425.
@article{osti_1997299,
title = {Two‐Dimensional Boron Monolayers Mediated by Metal Substrates},
author = {Zhang, Zhuhua and Yang, Yang and Gao, Guoying and Yakobson, Boris I.},
abstractNote = {Abstract Two‐dimensional (2D) materials, such as graphene and boron nitride, have specific lattice structures independent of external conditions. In contrast, the structure of 2D boron sensitively depends on metal substrate, as we show herein using the cluster expansion method and a newly developed surface structure‐search method, both based on first‐principles calculations. The preferred 2D boron on weaker interacting Au is nonplanar with significant buckling and numerous polymorphs as in vacuum, whereas on more reactive Ag, Cu, and Ni, the polymorphic energy degeneracy is lifted and a particular planar structure is found to be most stable. We also show that a layer composed of icosahedral B 12 is unfavorable on Cu and Ni but unexpectedly becomes a possible minimum on Au and Ag. The substrate‐dependent 2D boron choices originate from a competition between the strain energy of buckling and chemical energy of electronic hybridization between boron and metal.},
doi = {10.1002/anie.201505425},
journal = {Angewandte Chemie (International Edition)},
number = 44,
volume = 54,
place = {Germany},
year = {Wed Sep 02 00:00:00 EDT 2015},
month = {Wed Sep 02 00:00:00 EDT 2015}
}
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