Lowenergy hydrogen uptake by smallcage C _{n} and C _{n1}B fullerenes
We present a theoretical study of the hydrogen uptake capability of carbon fullerene cages Cn and their borondoped heterofullerene equivalents C _{n1}B, with n = 20, 40, and 60, irradiated by hydrogen atoms in an impact energy range of 0.1–100 eV. In order to predict exohedral and endohedral hydrogen captures as well as the scattering probability of hydrogen for various cage types and sizes, we perform quantumclassical molecular dynamics (QCMD) calculations using the selfconsistentcharge densityfunctional tightbinding (SCCDFTB) method. Maximum endohedral hydrogen capture probabilities of 20% for n = 60 and 14% for n = 40 are found at impact energies close to 15 eV for both C _{n} and C _{n1}B systems. For n = 20, however, endohedral capture is observed at a maximum of 2%, while the exohedral capture reaches a maximum of 5% both at 15 eV. Similar results for the hydrogen capture are obtained by classical molecular dynamics based on the ReaxFF potential. Lastly, the stopping cross section per carbon atom from the QCMD simulations for all cage sizes displays a linear dependence on the projectile velocity with a threshold at 0.8 eV, and extrapolates well to the available theoretical data.
 Authors:

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 Univ. Nacional Autonoma de Mexico (UNAM), Cuernavaca, Morelos (Mexico). Inst. de Ciencias Fisicas
 Stony Brook Univ., NY (United States). Inst. for Advance Computational Science
 Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computational Sciences & Engineering Division
 Publication Date:
 Grant/Contract Number:
 AC0500OR22725
 Type:
 Accepted Manuscript
 Journal Name:
 Carbon
 Additional Journal Information:
 Journal Volume: 134; Journal Issue: C; Journal ID: ISSN 00086223
 Publisher:
 Elsevier
 Research Org:
 Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
 Sponsoring Org:
 USDOE
 Country of Publication:
 United States
 Language:
 English
 Subject:
 08 HYDROGEN; Hydrogen storage; Fullerenes; Heterofullerenes; Molecular dynamics; SCCDFTB; ReaxFF potentials; Energy loss; Stopping cross section; Endohedral; Angular scattering
 OSTI Identifier:
 1435244
DominguezGutierrez, F. Javier, Krstic, Predrag S., Irle, Stephan, and CabreraTrujillo, Remigio. Lowenergy hydrogen uptake by smallcage Cn and Cn1B fullerenes. United States: N. p.,
Web. doi:10.1016/j.carbon.2018.03.085.
DominguezGutierrez, F. Javier, Krstic, Predrag S., Irle, Stephan, & CabreraTrujillo, Remigio. Lowenergy hydrogen uptake by smallcage Cn and Cn1B fullerenes. United States. doi:10.1016/j.carbon.2018.03.085.
DominguezGutierrez, F. Javier, Krstic, Predrag S., Irle, Stephan, and CabreraTrujillo, Remigio. 2018.
"Lowenergy hydrogen uptake by smallcage Cn and Cn1B fullerenes". United States.
doi:10.1016/j.carbon.2018.03.085.
@article{osti_1435244,
title = {Lowenergy hydrogen uptake by smallcage Cn and Cn1B fullerenes},
author = {DominguezGutierrez, F. Javier and Krstic, Predrag S. and Irle, Stephan and CabreraTrujillo, Remigio},
abstractNote = {We present a theoretical study of the hydrogen uptake capability of carbon fullerene cages Cn and their borondoped heterofullerene equivalents Cn1B, with n = 20, 40, and 60, irradiated by hydrogen atoms in an impact energy range of 0.1–100 eV. In order to predict exohedral and endohedral hydrogen captures as well as the scattering probability of hydrogen for various cage types and sizes, we perform quantumclassical molecular dynamics (QCMD) calculations using the selfconsistentcharge densityfunctional tightbinding (SCCDFTB) method. Maximum endohedral hydrogen capture probabilities of 20% for n = 60 and 14% for n = 40 are found at impact energies close to 15 eV for both Cn and Cn1B systems. For n = 20, however, endohedral capture is observed at a maximum of 2%, while the exohedral capture reaches a maximum of 5% both at 15 eV. Similar results for the hydrogen capture are obtained by classical molecular dynamics based on the ReaxFF potential. Lastly, the stopping cross section per carbon atom from the QCMD simulations for all cage sizes displays a linear dependence on the projectile velocity with a threshold at 0.8 eV, and extrapolates well to the available theoretical data.},
doi = {10.1016/j.carbon.2018.03.085},
journal = {Carbon},
number = C,
volume = 134,
place = {United States},
year = {2018},
month = {8}
}