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Chin. Phys. B, 2015, Vol. 24(8): 088103    DOI: 10.1088/1674-1056/24/8/088103

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

Hao Yan (郝妍)a, Zhang Hong (张红)b, Cheng Xin-Lu (程新路)a
a Institution of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
b College of Physical Science and Technology, Sichuan University, Chengdu 610065, China

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)  

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

Corresponding Authors:  Zhang Hong     E-mail:

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

[1] Stevenson S, Rice G, Glass T, Harich K, Cromer F, Jordan M R, Craft J, Hadju E, Bible R, Maitra K, Fishe A J, Balch A L and Dorn H C 1999 Nature 401 55
[2] Wang C R, Kai T, Tomiyama T, Yoshida T, Kobayashi Y, Nishibori E, Takata M, Sakata M and Shinohara H 2001 Angew. Chem. Int. Ed. 40 397
[3] Kobayashi S, Mori S, Iida S, Ando H, Takenobu T, Taguchi Y, Fujiwara A, Taninaka A, Shinohara H and Yoshihiro I 2003 J. Am. Chem. Soc. 125 8116
[4] Shibata K, Kubozono Y, Kanbara T, Hosokawa T, Fujiwara A, Ito Y and Shinohara H 2004 Appl. Phys. Lett. 84 2572
[5] Yasutake Y, Shi Z J, Okazaki T, Shinohara H and Majima Y 2005 Nano Lett. 5 1057
[6] Cagle D W, Kennel S J, Mirzadeh S, Alford J M and Wilson L J 1999 Proc. Natl. Acad. Sci. USA 96 5182
[7] Li J, Sun H and Dai Y D 2010 Chin. Phys. Lett. 27 038104
[8] Mauter M S and Elimelech M 2008 Environ. Sci. Technol. 42 5843
[9] Staden R S and Lal B 2006 Anal. Lett. 39 1311
[10] Chai Y, Cuo T, Jin C M, Haufler R E, Chibante L P F, Fure J, Wang L H, Alford J M and Smalley R E 1991 J. Phys. Chem. 95 7564
[11] Saunders M, Jimènez-Vázquez H A and Cross R J 1994 J. Am. Chem. Soc. 116 2193
[12] Peres T, Cao B P, Cui W D, Khong A, Cross R J, Saunders M and Lifshitz C 2001 Int. J. Mass Spectrom. 210 241
[13] Peng C, Zhang H and Cheng X L 2013 Chin. Phys. Lett. 30 116501
[14] Slanina Z, Pulay P and Nagase S 2006 J. Chem. Theor. Comput. 2 782
[15] Pang L and Brisse F 1993 J. Phys. Chem. 97 8562
[16] Fernández I, Solá M and Bickelhaupt F M 2014 J. Chem. Theor. Comput. 10 3863
[17] Turker L and Erkoc S 2006 Chem. Phys. Lett. 426 222
[18] Ren Y X, Ng T Y and Liew K M 2006 Carbon 44 397
[19] Dolgonos G 2005 J. Mol. Struct. Theochem. 732 239
[20] Dodziuk H 2006 Chem. Phys. Lett. 426 224
[21] Korona T, Hesselmann A and Dodziuk H 2009 J. Chem. Theor. Comput. 5 1585
[22] Murata M, Maeda S, Morinaka Y, Murata Y and Komatsu K 2008 J. Am. Chem. Soc. 130 15800
[23] Kruse H and Grimme S 2009 J. Phys. Chem. C 113 17006
[24] Sebastianelli F, Xu M Z, Bačić Z, Lawler R and Turro N J 2010 J. Am. Chem. Soc. 132 9826
[25] Ceperley D M 1995 Rev. Mod. Phys. 67 279
[26] Zhao X W, Cheng X L and Zhang H 2010 Acta Phys. Sin. 59 482 (in Chinese)
[27] Wagner M and Ceperley D M 1994 J. Low Temp. Phys. 94 185
[28] Sebastianelli F, Xu M Z and Bačić Z 2008 J. Chem. Phys. 129 244706
[29] Slanina Z, Pulay P and Nagase S 2006 J. Chem. Theor. Comput. 2 782
[30] Garberoglio G, DeKlavon M M and Johnson J K 2006 J. Phys. Chem. B 110 1733
[31] Garberoglio G and Johnson J K 2010 ACS Nano 4 1703
[32] Roussel T, Bichara C, Gubbins K E and Pellenq R J M 2009 J. Chem. Phys. 130 174717
[33] Silvera I F and Goldman V V 1978 J. Chem. Phys. 69 4209
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