期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 54, 期 44, 页码 13022-13026出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201505425
关键词
boron; density functional calculations; metal substrate; monolayers; 2D materials
资金
- Department of Energy, BES [DE-SC0001479]
- U.S. Department of Energy (DOE) [DE-SC0001479] Funding Source: U.S. Department of Energy (DOE)
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.
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