NH_(3)在硼纳米管表面吸附的密度泛函理论研究

Density Functional Theory Study of NH_(3) Adsorption on Boron Nanotubes

利用密度泛函理论研究了NH_(3)在完整和含有缺陷的硼纳米管上的吸附行为以及相关电子性质.计算结果表明,对于α硼纳米管,在不同的直径和手性条件下,NH_(3)均倾向于吸附在配位数为6的顶位上.电子结构计算结果表明,NH_(3)能够吸附在纳米管表面主要是由于N和B原子产生了较强的相互作用.表明硼纳米管是一种潜在的NH_(3)气气敏材料.

The adsorption behavior and related electronic properties of NH_(3)on perfect and defective boron nanotubes were investigated via density functional theory.The results show that for α-type boron nanotubes,NH_(3) is more likely to be adsorbed at the top position with the coordination number of 6 under different diame⁃tral and chiral conditions.The electronic structure calculation results show that the strong interaction between N and B atoms is the dominant reason for the stably adsorption of NH_(3) on the surface of boron nanotubes.It in⁃dicates that boron nanotubes are one of the potential NH_(3) gas sensitive materials.