## Low-energy hydrogen uptake by small-cage C _{n} and C _{n-1}B fullerenes

We present a theoretical study of the hydrogen uptake capability of carbon fullerene cages Cn and their boron-doped heterofullerene equivalents C

_{n-1}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 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 energiesmore »