It is shown that the theoretical prediction of a transient magnetization in bilayer and multilayer graphene (M. Moaied, Phys. Rev. B 91, 155419 (2015)PRBMDO1098-012110.1103/PhysRevB.91.155419) relies on an incorrect physical scenario for adsorption, namely, one in which H atoms adsorb barrierless on graphitic substrates and form a random adsorption pattern of monomers. Rather, according to experimental evidence, H atom sticking is an activated process, and adsorption is under kinetic control, largely ruled by a preferential sticking mechanism that leads to stable, nonmagnetic dimers at all but the smallest coverages (<0.004). Theory and experiments are reconciled by reconsidering the hydrogen atom adsorption energetics with the help of van der Waals-inclusive density functional calculations that properly account for the basis set superposition error. It is shown that today van der Waals-density functional theory predicts a shallow physisorption well that nicely agrees with available experimental data and suggests that the hydrogen atom adsorption barrier in graphene is 180 meV high, within ∼5 meV accuracy.
Comment on "theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers" / M. Bonfanti, R. Martinazzo. - In: PHYSICAL REVIEW. B. - ISSN 2469-9950. - 97:11(2018 Mar 21).
|Titolo:||Comment on "theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers"|
BONFANTI, MATTEO (Primo)
MARTINAZZO, ROCCO (Ultimo) (Corresponding)
|Parole Chiave:||Electronic, Optical and Magnetic Materials; Condensed Matter Physics|
|Settore Scientifico Disciplinare:||Settore CHIM/02 - Chimica Fisica|
|Data di pubblicazione:||21-mar-2018|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1103/PhysRevB.97.117401|
|Appare nelle tipologie:||01 - Articolo su periodico|