Table 2: Hydrogen adsorption on fullerenes: data selected from recent atomistic simulations.

AdsorptionMolecule/dopant (eV) (nm)DFT modelReference

H2PC60Li−0.180.207GGA[25]

H2PC36−0.07LDA
PLi−0.07
PF−0.04 [23]
PN−0.06
CB−0.39
CBe−0.65

H2PC60Li−0.1150.220B3LYP
Na−0.0740.258[24]
K−0.05200.308

H2CC60B−0.460.137LDA[168]

H2PC60Ca−0.222/−0.413GGA/LDA [26]
Sr−0.200GGA

H2C/PC60Si−0.1500.256B3LYP[31]

In the “Adsorption” column C and P stand for chemisorption and physisorption, respectively (a chemisorbed hydrogen molecule involves its dissociation). Blank spaces in the column of binding energies and/or equilibrium distances indicate the missing of the corresponding values in the original paper. Further details are referred in the cited articles.