Keywords
Semiclassical molecular dynamics
Hydrogen storage
How to Cite
Abstract
We perform molecular dynamics simulations of hydrogen molecules inside fullerene cages, incorporating quantum effects via the Feynman-Hibbs effective potential method. The distance between hydrogen atoms in the molecule is kept fixed by using the constraint dynamics algorithm. We evaluate the energetic properties and the influence of quantum effects for hydrogen molecules in fullerene cages of varying size and geometry (Cn, n=24, 28, 60, 70), and within a wide range of thermodynamics conditions (i.e., from T=130 K to T=320 K). We compute the temperature dependence of quantities such as the translational and rotational kinetic energies, the total energy and the contribution of quantum effects. It is found that quantum corrections to the total energy are significant even at room temperature. We discuss the possible influence of these properties on the hydrogen storage capacity of these materials.
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