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Title: Double-well potential energy surface in the interaction between h-BN and Ni(111)
Author: Ontaneda, Jorge
Viñes Solana, Francesc
Illas i Riera, Francesc
Grau-Crespo, Ricardo
Keywords: Teoria del funcional de densitat
Nitrur de bor
Density functionals
Boron nitride
Issue Date: 13-Mar-2019
Publisher: Royal Society of Chemistry
Abstract: 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 a 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 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 interaction between the support and h-BN
Note: Versió postprint del document publicat a:
It is part of: Physical Chemistry Chemical Physics, 2019, vol. 21, num. 21, p. 10888-10894
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ISSN: 1463-9076
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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