中文摘要：

基于局域密度泛函理论，采用第一原理方法，建立了（5，5）型和（8，0）型有限长碳纳米管的原子模型，并在两个端口接枝1-8个羟基官能团，先用DMol^3中BLYP方法对其结构进行优化，再利用CASTEP软件计算其电子分布和态密度的变化，从而讨论羟基官能团对碳纳米管电子结构和电子输运特性的影响．计算表明，接枝羟基的碳纳米管的电子结构明显改变，费米能级上的电子态密度下降，最高占据轨道上电子的非定域程度减弱，致使电子输运性能呈下降趋势．

英文摘要：

Based on the density-functional theory（DFr） and the first-principle method, the electronic distribution and the density of states（DOS） of the armchair （5, 5） and zigzag （8, 0） single-walled carbon nanotubes （SCNTs） grafted by hydroxyl were calculated. First a geometry optimization of SCNTs is performed by using BLYP function in DMol^3 program, then the variations of electronic distribution and DOS are calculated by adopting the CASTEP program. It has been found that the electronic structure of the SCNTs due to the graft changes significantly, namely, the electron density of states near Fermi level, the delocalized degree of the highest occupied molecular orbital （HOMO）, and accordingly the transport properties of SCNTs decrease as the number of grafted hydroxyl groups increase.