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Theoretical investigation of encapsulation processes of C60 into single-wall carbon nanotubes |
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| Authors: | Haiming DuanXiang Gao Guanjian FuJiaming Li |
| Institution: | a School of physics, Xinjiang University, Urumqi 830046, China b Key Laboratory for Laser Plasmas (Ministry of Education) and Department of Physics, Shanghai Jiao Tong University, Shanghai 200240, China c Department of Physics and Center for Atomic and Molecular Nanosciences, Tsinghua University, Beijing 100084, China |
| Abstract: | The encapsulation of C60 into single-wall carbon nanotubes is systematically studied by tight-binding molecular dynamics method with an appropriate long-range Lennard-Jones potentials. For a (16,0) nanotube, it is impossible to encapsulate C60 into the tube because of a much larger energy barrier with the relaxation of the open end. |
| Keywords: | Fullerene Carbon nanotube Tight-binding Encapsulation |
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