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Double-well potential energy surface in the interaction between h-BN and Ni(111)

Ontaneda, J., Vines, F., Illas, F. and Grau-Crespo, R. (2019) Double-well potential energy surface in the interaction between h-BN and Ni(111). Physical Chemistry Chemical Physics, 21. pp. 10888-10894. ISSN 1463-9076

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To link to this item DOI: 10.1039/C8CP07880G


Density functional theory calculations with non-local correlation functionals, properly accounting for dispersion forces, predict the presence of two minima in the interaction energy between h-BN and Ni(111). These can be described as a physisorbed state with no corrugation of the h-BN structure, and a chemisorbed state exhibiting noticeable corrugation and shorter distance of h-BN to the metallic support. The latter corresponds indeed to the one reported in most experiments. The relative stability of the two minima depends on the specific density functional employed: of those investigated here only the optB86b-vdW yields the correct order of stability. We also demonstrate that the effect of the metal support on the Raman frequency of the chemisorbed boron nitride monolayer cannot be reduced to the associated strain. This is important because the Raman frequency has been proposed as a signature to identify h-BN monolayers from multilayered samples. Our analysis shows that such signatures would be strongly dependent on the nature of the support – h-BN interaction.

Item Type:Article
Divisions:Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:82973
Uncontrolled Keywords:hexagonal boron nitride; Ni(111); dispersion interactions; density functional theory.
Publisher:Royal Society of Chemistry


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