Calculation of electronic structure of spiral single-walled carbon nanotubes with small diameter
Abstract：The electronic structures of spiral single-walled carbon nanotubes（SWNTs） with small diameter and structural parameters of（m,n） as（4,1）,（4,2） and（5,2） were calculated with the density functional theory,first-principle and ABINIT software.The curves for the electronic energy band and state density of above-mentioned nanotubes were obtained,and the conductivity of the nanotubes was analyzed.The calculated results show that both（4,1） and（5,2） type of SWNTs have no energy band gap,and are metallic type.However,the（4,2） type of SWNTs exhibit energy band gap,and belong to semiconductor type.The conclusion is in accord with the results attained from the criterion of m-n=3J（J=0,1,2,3,…） for metallic SWNTs.
Keywords：small diametersingle-walled carbon nanotubesspiral typedensity functional theoryfirst-principleABINIT softwareenergy bandstate density
Publication Date：2011-01-01
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)