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摘要: 采用蒙特卡罗方法研究了碳纳米管的直径、形貌以及与金属镍之间的相互作用对填充镍结构的影响。结果表明：碳纳米管的直径决定内部金属的结构，并且随着直径的增加，含有中心原子链的同轴层状结构和不含中心原子链的同轴层状结构交替出现。另外，碳纳米管的形貌与金属-纳米管之间相互作用对填充镍的结构并没有显著的影响。
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关键词:
- 碳纳米管 /
- 金属镍 /
- 同轴层状结构 /
- Monte Carlo 模拟
Abstract: A Monte Carlo method was used to study the effects of nanotube diameter, structure and interaction between the nanotube and nickel on the structure of encapsulated nickel. Results show that the structure of the encapsulated nickel is dependent on the nanotube diameter and concentric layered structures, with and without a single atomic chain, alternate with increasing nanotube diameter. In addition, the structure of nanotube and the interaction between the metallic nickel and the nanotube have no obvious influence on the structure of encapsulated nickel.-
Key words:
- Carbon nanotube /
- Metal nickel /
- Concentric layered structure /
- Monte Carlo simulation
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