碳纳米管表面金纳米颗粒的形成与结构转变

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. 关键词： 金纳米颗粒 碳纳米管 分子动力学模拟

Formation and structure transition of gold nanoparticles on surface of carbon nanotube

Formation and structure of gold nanoparticles at room temperature on the surface of carbon nanotube have been studied by molecular dynamics simulation.It was shown that，different from isolated gold nanoparticles，a gold nanoparticle Au_N sitting on the surface of carbon nanotube undergoes a structural transition.Small gold nanoparticles with N≤130 have disordered structures while larger particles with N≥140 have the face centered cubic structure of bulk crystalline gold.The binding energy per atom of Au_N decreases as its size decreases.It was also shown that the strength of the interaction between a small gold nanoparticle and the carbon nanotube is proportional to their contact surface area，indicating a close contact between the two structures.