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Updated: Nov 17, 2025

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Published on: July 24, 2015
Small Nuclear Quantum Effects in Scattering of H and D from Graphene
Hongyan Jiang1, Xuecheng Tao2, Marvin Kammler1
1Department of Dynamics at Surfaces, Max-Planck-Institute for Biophysical Chemistry, Am Faßerg 11, 37077 Göttingen, Germany.
Abstract:
We study nuclear quantum effects in H/D sticking to graphene, comparing scattering experiments at near-zero coverage with classical, quantized, and transition-state calculations. The experiment shows H/D sticking probabilities that are indistinguishable from one another and markedly smaller than those expected from a consideration of zero-point energy shifts of the chemisorption transition state. Inclusion of dynamical effects and vibrational anharmonicity via ring-polymer molecular dynamics (RPMD) yields results that are in good agreement with the experimental results. RPMD also reveals that nuclear quantum effects, while modest, arise primarily from carbon and not from H/D motion, confirming the importance of a C atom rehybridization mechanism associated with H/D sticking on graphene.
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