Two-Dimensional Boron Monolayers Mediated by Metal Substrates

Angewandte Chemie
Zhuhua ZhangBoris I Yakobson

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 B12 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.

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Citations

Mar 24, 2016·Nano Letters·Evgeni S PenevBoris I Yakobson
May 25, 2016·Nature Chemistry·Baojie FengKehui Wu
Apr 2, 2016·Journal of the American Chemical Society·Haijun ZhangZhongfang Chen
May 25, 2016·Nature Chemistry·Zhuhua ZhangBoris I Yakobson
Sep 23, 2016·Nano Letters·Zhuhua ZhangBoris I Yakobson
Sep 28, 2016·ACS Nano·Andrew T S WeeYury Gogotsi
Apr 19, 2017·Physical Chemistry Chemical Physics : PCCP·Vadym V Kulish
Apr 24, 2018·Nanoscale·Xiaoyu XuanWanlin Guo
Jul 19, 2016·Physical Chemistry Chemical Physics : PCCP·Peng JinZhongfang Chen
Jan 28, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Qing ZhongKehui Wu
Nov 1, 2017·Chemical Society Reviews·Zhuhua ZhangBoris I Yakobson
Mar 23, 2017·Chemical Society Reviews·Xiangkai KongQianwang Chen
Jun 5, 2018·Physical Chemistry Chemical Physics : PCCP·Gangqiang QinQiao Sun
Jul 25, 2018·Advanced Materials·Xiaolong Liu, Mark C Hersam
Oct 29, 2015·Angewandte Chemie·Guoan TaiQin Wang
Aug 24, 2017·Angewandte Chemie·Zhuhua ZhangBoris I Yakobson
Apr 21, 2016·Angewandte Chemie·Wan-Lu LiLai-Sheng Wang
Nov 15, 2018·Physical Chemistry Chemical Physics : PCCP·Jing ShangLiangzhi Kou
Dec 5, 2018·Nature Nanotechnology·Rongting WuAdrian Gozar
Jun 18, 2019·Advanced Materials·Sheng-Yi XieXian-Bin Li
Jun 12, 2019·Chemical Communications : Chem Comm·Wei-Yan LiangGabriel Merino
Oct 8, 2019·Physical Chemistry Chemical Physics : PCCP·Wen-Yan ZanSi-Dian Li
Jan 30, 2020·Nanoscale·Zenghui WuChuang Hou
Nov 25, 2017·Advanced Materials·Baojie FengIwao Matsuda
Jul 10, 2020·Physical Chemistry Chemical Physics : PCCP·Ju-Song YuXiao-Bao Yang
Sep 25, 2020·Nanoscale Research Letters·Guoliang YuGuanghui Zhou
Sep 30, 2020·ChemPlusChem·Chuang HouJinqian Hao
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Mar 18, 2017·Physical Review Letters·Baojie FengIwao Matsuda
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Oct 11, 2019·Science Advances·Zhuhua ZhangBoris I Yakobson
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Aug 15, 2019·Small·Si MengHan Zhang
Aug 14, 2019·Nanoscale·Longjuan KongKehui Wu
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