Path integral Monte Carlo study of (H2)n@C70 (n = 1,2,3)*

The path integral Monte Carlo (PIMC) method is employed to study the thermal properties of C70 with one, two, and three H2 molecules confined in the cage, respectively. The interaction energies and vibrationally averaged spatial distributions under different temperatures are calculated to evaluate the stabilities of (H2)n@C70 (n = 1, 2, 3). The results show that (H2)2@C70 is more stable than H2@C70. The interaction energy slowly changes in a large temperature range, so temperature has little effect on the stability of the system. For H2@C70 and (H2)2@C70, the interaction energies keep negative; however, when three H2 molecules are in the cage, the interaction energy rapidly increases to a positive value. This implies that at most two H2 molecules can be trapped by C70. With an increase of temperature, the peak of the spatial distribution gradually shifts away from the center of the cage, but the maximum distance from the center of H2 molecule to the cage center is much smaller than the average radius of C70.