Preferable Orientations of Interacting C_(60) Molecules inside Single Wall Boron Nitride Nanotubes

• 作 者: 姚震 吕佳音 刘春见 吕航 刘冰冰
• 机 构: College of Science,Liaoning University of Technology,State Key Laboratory of Superhard Materials,Jil
• 出 处: Chinese Physics Letters
• 发表日期: 2016年05期
• 关键词: preferred nanotubes nitride encapsulated contour intermolecular boron realistic

This work focuses on the preferable orientation analysis of the hybrid system where the Ceo 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 Waais interaction potential for the Ceo 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 A,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.

This work focuses on the preferred orientation analysis of the hybrid system where the Ceo molecules are encapsulated inside the boron nitride nanotubes by using the two-molecule model. Low-energy state can be acquired in the contour map, which provides the visual information of the systematical van der Waais interaction potential for the Ceo molecules adopting different orientations. Here 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 A, 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.