小直径螺旋型单壁碳纳米管电子结构的计算

Calculation of electronic structure of spiral single-walled carbon nanotubes with small diameter

针对结构参数(m,n)为(4,1)、(4,2)和(5,2)等小直径螺旋型单壁碳纳米管的电子结构,采用密度泛函理论、第一性原理以及AB INIT软件进行了理论计算,得到了上述管的电子能带及其态密度曲线,并分析了这些管的导电性能.计算结果表明:(4,1)和(5,2)这两种单壁碳纳米管无能量禁带,均属于金属型;而(4,2)管有能量禁带,属于半导体型.此结论与用金属型单壁碳纳米管的判据m-n=3J(J=0,1,2,3,…)给出的结果一致.

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.