| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Path Integral Monte Carlo Study of X@C50 [X=H2, He, Ne, Ar] |
| PENG Chun1, ZHANG Hong1,2**, CHENG Xin-Lu2 |
1College of Physical Science and Technology, Sichuan University, Chengdu 610065
2Institution of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
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| Cite this article: |
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PENG Chun, ZHANG Hong, CHENG Xin-Lu 2013 Chin. Phys. Lett. 30 116501 |
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Abstract Path integral Monte Carlo (PIMC) method is employed to study the thermal properties of the X@C50 [X=H2, He, Ne, Ar] system at temperatures from 5 K to 300 K. The interaction energies and probability distribution functions of one noble gas atom or H2 inside D5h-symmetry C50 are obtained. A rough sphere model is used in calculating interaction energies, as a comparison. This model gives much lower interaction energy than PIMC calculations on all X@C50, except He@C50. The PIMC method and the sphere model get nearly the same values of interaction energies on He@C50. The spatial distributions are enlarged by the increase in temperature, while the interaction energies change slowly in a wide range of temperature. Temperature is not the major reason for the stability of the system. It is impossible to trap an X atom into C50, except H2 because only the H2@C50 has positive interaction energies from the PIMC calculations.
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Received: 24 March 2013
Published: 30 November 2013
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| PACS: |
65.80.-g
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(Thermal properties of small particles, nanocrystals, nanotubes, and other related systems)
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68.60.Dv
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(Thermal stability; thermal effects)
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05.10.Ln
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(Monte Carlo methods)
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