摘要
采用基于广义梯度近似(GGA)和局域密度近似(LDA)的密度泛函方法(DFT)对不同直径的一组锯齿型碳纳米管进行了能隙计算,将得到的结果相互对比并与实验数据进行对比,得到了一组单壁锯齿型碳纳米管的能带特征,发现其能隙值在0～1.4eV变化,同时也显示了GGA与LDA在计算结果上的细微差别。利用计算所得的能隙值得出能隙与碳纳米管直径间的关系,发现能隙值随半径的增大不成反比性质,而是随着半径的增大成振荡起伏。
Density functional theory （DFT） based on generalized gradient approximation （GGA） and local density approximation （LDA） was used to calculate the energy gap of a set of zigzag singlewalled carbonnanotubes （SWCNT） with different diameters. Energy band characteristics of various zigzag single-walled carbon nanotubes were obtained, through comparisons of the calculation results with each other and of the calculation results with the experiment results. The energy gap value varies from 0 to 1.4eV and the slight differences between GGA and LDA calculation results were demonstrated. The relation of the calculated energy gap and the SWCNT diameter was obtained. The value of en ergy gap oscillates with the increase of diameter, rather than changes inversely with the diameter.
出处
《微纳电子技术》
CAS
2008年第1期20-24,共5页
Micronanoelectronic Technology
基金
国家重点基础研究发展规划(973计划)项目(2006CB716204)
教育部国际合作研究项目(20060360563)
江苏省先进光电材料重点实验室研究项目(BM2003202)
