In this research, 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.
Dumi, Amanda, et al. "The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations." Journal of Chemical Physics, vol. 156, no. 14, Apr. 2022. https://doi.org/10.1063/5.0085982
Dumi, Amanda, Upadhyay, Shiv, Bernasconi, Leonardo, Shin, Hyeondeok, Benali, Anouar, & Jordan, Kenneth D. (2022). The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations. Journal of Chemical Physics, 156(14). https://doi.org/10.1063/5.0085982
Dumi, Amanda, Upadhyay, Shiv, Bernasconi, Leonardo, et al., "The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations," Journal of Chemical Physics 156, no. 14 (2022), https://doi.org/10.1063/5.0085982
@article{osti_1873087,
author = {Dumi, Amanda and Upadhyay, Shiv and Bernasconi, Leonardo and Shin, Hyeondeok and Benali, Anouar and Jordan, Kenneth D.},
title = {The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations},
annote = {In this research, 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.},
doi = {10.1063/5.0085982},
url = {https://www.osti.gov/biblio/1873087},
journal = {Journal of Chemical Physics},
issn = {ISSN 0021-9606},
number = {14},
volume = {156},
place = {United States},
publisher = {American Institute of Physics (AIP)},
year = {2022},
month = {04}}
Argonne National Laboratory (ANL), Argonne, IL (United States); University of Pittsburgh, PA (United States)
Sponsoring Organization:
National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division
Grant/Contract Number:
AC02-06CH11357
OSTI ID:
1873087
Alternate ID(s):
OSTI ID: 1863106
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 14 Vol. 156; ISSN 0021-9606