Low-energy hydrogen uptake by small-cage Cn and Cn-1B fullerenes

Dominguez-Gutierrez, F. Javier; Krstic, Predrag S.; Irle, Stephan; Cabrera-Trujillo, Remigio

doi:10.1016/j.carbon.2018.03.085

Title: Low-energy hydrogen uptake by small-cage C_n and C_n-1B fullerenes

Journal Article · Wed Aug 29 00:00:00 EDT 2018 · Carbon

DOI:https://doi.org/10.1016/j.carbon.2018.03.085· OSTI ID:1435244

^[1];

^[2];

^[3]; Cabrera-Trujillo, Remigio ^[1]

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

We present a theoretical study of the hydrogen uptake capability of carbon fullerene cages Cn and their boron-doped heterofullerene equivalents C_n-1B, 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 quantum-classical molecular dynamics (QCMD) calculations using the self-consistent-charge density-functional tight-binding (SCC-DFTB) 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_n-1B 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.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1435244

Journal Information:: Carbon, Vol. 134, Issue C; ISSN 0008-6223

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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08 HYDROGEN
Hydrogen storage
Fullerenes
Heterofullerenes
Molecular dynamics
SCC-DFTB
ReaxFF potentials
Energy loss
Stopping cross section
Endohedral
Angular scattering

Title: Low-energy hydrogen uptake by small-cage Cn and Cn-1B fullerenes

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Title: Low-energy hydrogen uptake by small-cage C_n and C_n-1B fullerenes