金原子在单壁碳纳米管中的结构理论研究

Theoretical study on the structures of gold atom encapsulated in the single wall carbon nanotube

利用密度泛函理论方法研究了单个金原子填充于单壁碳纳米管(n,0)SWCNT(n=5–10)中的几何结构以及Au原子与不同横截面积的SWCNT的相互作用能.结果发现,在直径较小的(n,0)SWCNT(n=5–13)中,Au原子被束缚于纳米管的中心线上,随着横截面积的增加(n=11–13),Au原子将偏离纳米管的中心线.另外,随着纳米管横截面积的增加,Au原子与SWCNT的相互作用能随之增加,Au原子与(9,0)SWCNT的相互作用相对较强,然后随着SWCNT横截面积的进一步增加,曲率变小,Au与SWCNT的相互作用也随之变弱.结果表明(9,0)SWCNT可以被用作连续填充的对象构建SWCNT/一维线性单原子金属链纳米复合材料.

The geometrical structures and the interaction energies of a single gold atom encapsulated in the single wall carbon nanotube （n,0） SWCNT（ n = 5 - 13 ） were studied with density functional theory. It was found that, for the （n,0） SWCNT （n = 5 - 10） with small cross sectional area,the Au atom is prone to locating at the center line. For n = 11 outward, the Au atom would depart from the centre line. Besides, the interaction energies between Au atom and（n,0） SWCNT increase with n ranging from 6 to 9. The Au atom and the（9, 0） SWCNT have the largest interaction energy among the considered models. Then ,the in- teraction energies between the Au atom and the SWCNT decrease with the increasing of the cross sectional area. It was suggested that the（9,0） SWCNT could be filled consectively with Au atoms to form SWCNT/one -dimentional linear monatomic metal chain nanocomposite.