%A Hao Yan, Zhang Hong, Cheng Xin-Lu
%T Path integral Monte Carlo study of (H_{2})_{n}@C_{70} (*n*=1,2,3)
%0 Journal Article
%D 2015
%J Chin. Phys. B
%R 10.1088/1674-1056/24/8/088103
%P 88103-088103
%V 24
%N 8
%U {http://cpb.iphy.ac.cn/CN/abstract/article_64896.shtml}
%8 2015-08-05
%X The path integral Monte Carlo (PIMC) method is employed to study the thermal properties of C_{70} with one, two, and three H_{2} molecules confined in the cage, respectively. The interaction energies and vibrationally averaged spatial distributions under different temperatures are calculated to evaluate the stabilities of (H_{2})_{n}@C_{70} (*n*=1, 2, 3). The results show that (H_{2})_{2}@C_{70} is more stable than H_{2}@C_{70}. The interaction energy slowly changes in a large temperature range, so temperature has little effect on the stability of the system. For H_{2}@C_{70} and (H_{2})_{2}@C_{70}, the interaction energies keep negative; however, when three H_{2} molecules are in the cage, the interaction energy rapidly increases to a positive value. This implies that at most two H_{2} molecules can be trapped by C_{70}. 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 H_{2} molecule to the cage center is much smaller than the average radius of C_{70}.