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为研究扶椅型单壁碳纳米管的介电常数和光谱吸收性质,建立了扶椅型碳纳米管的结构模型,用平面波赝势方法,采用广义梯度近似的密度泛函理论,对扶椅型碳纳米管(5,5)(7,7)(9,9)垂直与平行方向介电常数的虚部以及光谱吸收性质进行了理论计算,计算结果表明:扶椅型碳纳米管为各项异性介质,其光吸收具有偏振性。在合理安排碳纳米管和入射光的角度时,碳纳米管将成为一种理想的可见光吸收材料。
In order to study the dielectric constant and spectral absorption properties of armchair single-walled carbon nanotubes, a structural model of armchair-type carbon nanotubes was established. By using the plane-wave pseudopotential method and the density functional theory of generalized gradient approximation, (5, 5) (7, 7) (9, 9) The imaginary part of the permittivity in vertical and parallel directions and the spectral absorption properties were calculated theoretically. The calculation results show that the armchair type carbon nanotubes are An anisotropic medium, its light absorption is polarized. Carbon nanotubes will be an ideal visible light absorbing material when it comes to properly arranging carbon nanotubes and incident light.