title: Energetics, barriers and vibrational spectra of partially and fully hydrogenated hexagonal boron nitride.
abstract: We study hydrogen chemisorption at full coverage and low concentrations on hexagonal boron nitride (h-BN). Chemisorption trends reveal the complex nature of hydrogenation. Barriers for diffusion are found to be significantly altered by the presence of additional H atoms. Moreover, the presence of a Stone-Wales defect may dramatically enhance the bond strength of H to the h-BN surface. These findings provide new insights to understand and characterize hydrogenated boron nitride.
authors.affiliation: Radboud University, Institute for Molecules and Materials, Heijendaalseweg 135, 6525 AJ Nijmegen, The Netherlands. J.Kroes@science.ru.nl.
authors.forename: J M H
authors.initials: JM
authors.lastname: Kroes
authors.forename: A
authors.initials: A
authors.lastname: Fasolino
authors.forename: M I
authors.initials: MI
authors.lastname: Katsnelson