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利用分子动力学模拟研究了室温下金纳米颗粒在碳纳米管表面的结构和作用能.研究结果表明,金纳米颗粒随着尺寸的增大会发生不同于孤立状态下的结构转变.当原子数小于130时,颗粒属于无序结构;当原子数大于140时,呈现面心立方晶体结构.小金纳米颗粒和碳纳米管结合紧密,相互作用能正比于面对碳纳米管的颗粒表面面积.
The molecular dynamics simulation was used to study the structure and function of gold nanoparticles on the surface of carbon nanotubes at room temperature.The results show that the structure of gold nanoparticles with different size is larger than that of isolated ones.When the number of atoms is less than 130, the particles belong to the disordered structure, and when the number of atoms is more than 140, they exhibit a face-centered cubic crystal structure.The small gold nanoparticles and the carbon nanotubes are tightly bonded, and the interaction can be directly proportional to the surface area of the particles facing the carbon nanotubes.