碳纳米管中α-Ga和β-Ga纳米线相对稳定性的理论研究

Theoretical study on the relative stability of α-Ga and β-Ga nanowires in carbon nanotubes

采用密度泛函理论研究了碳纳米管中填充的金属镓纳米线的稳定性.结果表明,无论是在碳纳米管内的受限空间,还是在自由空间,较大尺寸的β-Ga纳米线都要比α-Ga纳米线稳定.通过对镓纳米线的平均能量和镓纳米线与碳纳米管间的结合能的分析,揭示了实验中观测到碳纳米管中金属镓会存在β-Ga相而无α-Ga相的物理原因.

The stabilities of the gallium nanowires filled in carbon nanotubes （CNTs） have been studied using density functional theory （ DFT）. The results show that whether in CNTs or in free space, β-Ga nanowires with large sizes are more stable than α-Ga ones. By analyzing the average energies of gallium nanowires as well as the binding energies between gallium nanowires and CNTs, the reasons why not α-Ga but β-Ga is experimentally observed in CNTs are revealed.