• 文献标题:   Comment on "Theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers"
  • 文献类型:   Editorial Material
  • 作  者:   BONFANTI M, MARTINAZZO R
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Univ Milan
  • 被引频次:   4
  • DOI:   10.1103/PhysRevB.97.117401
  • 出版年:   2018

▎ 摘  要

It is shown that the theoretical prediction of a transient magnetization in bilayer and multilayer graphene (M. Moaied et al., Phys. Rev. B 91, 155419 (2015)) 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 similar to 5 meV accuracy.