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Published in

American Institute of Physics, The Journal of Chemical Physics, 14(156), 2022

DOI: 10.1063/5.0085982

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The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

In this work, density functional theory (DFT) and diffusion Monte Carlo (DMC) methods are used to calculate the binding energy of a H atom chemisorbed on the graphene surface. The DMC value of the binding energy is about 16% smaller in magnitude than the Perdew–Burke–Ernzerhof (PBE) result. The inclusion of exact exchange through the use of the Heyd–Scuseria–Ernzerhof functional brings the DFT value of the binding energy closer in line with the DMC result. It is also found that there are significant differences in the charge distributions determined using PBE and DMC approaches.