Preferable Orientations of Interacting C$_{60}$ Molecules inside Single Wall Boron Nitride Nanotubes
Zhen Yao1, Jia-Yin Lv2, Chun-Jian Liu3, Hang Lv4, Bing-Bing Liu2**
1College of Science, Liaoning University of Technology, Jinzhou 121000 2State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 3College of Physics, Jilin University, Changchun 130012 4Institute of New Energy, Bohai University, Jinzhou 121000
Abstract：This work focuses on the preferable orientation analysis of the hybrid system where the C$_{60}$ molecules are encapsulated inside the boron nitride nanotubes by using the two-molecule model. The low-energy state can be acquired in the contour map, which provides the visual information of the systematical van der Waals interaction potential for the C$_{60}$ molecules adopting different orientations. Our results show that the C$_{60}$ molecules exhibit the preferred pentagon and hexagon orientations with the tube's diameter smaller and larger than 13.55 ?, respectively. The preferred two-bond orientation obtained in the single-molecule model is absent in this study, indicating that the intermolecular interaction of adjacent C$_{60}$ molecules plays an important role in the orientational behaviors of this peapod structure.
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2016, Vol. 33 
