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

doi:10.1088/1674-1056/24/8/088103

Abstract

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.

Keywords: endohedral fullerene complexes path integral Monte Carlo method interaction energy vibrationally averaged spatial distribution

Received: 17 January 2015
Revised: 12 March 2015
Accepted manuscript online:

PACS:	81.05.ub	(Fullerenes and related materials)
	05.10.Ln	(Monte Carlo methods)
	65.80.-g	(Thermal properties of small particles, nanocrystals, nanotubes, and other related systems)
	68.60.Dv	(Thermal stability; thermal effects)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 11474207 and 11374217).

Corresponding Authors: Zhang Hong
E-mail: hongzhang@scu.edu.cn

Cite this article:

Hao Yan (郝妍), Zhang Hong (张红), Cheng Xin-Lu (程新路) Path integral Monte Carlo study of (H₂)_n@C₇₀ (n=1,2,3) 2015 Chin. Phys. B 24 088103

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