基于密度泛函理论,模拟了单壁碳纳米管(SWNTs)对5种碱基的吸附作用.考察了SWNTs直径、电荷转移量、碱基最高占据分子轨道能(EHOMO)和最低未占据分子轨道能(ELUMO)与SWNTs吸附碱基的吸附能之间的关系.结果表明,随着SWNTs直径的增大,SWNTs吸附碱基的吸附能降低.SWNT(6,6)吸附5种碱基的最低吸附能Emin与由碱基转移到SWNTs的电荷转移量(Q)及碱基的EHOMO线性负相关,相关系数分别为-0.966和-0.804(P<0.05).吸附后SWNTs与碱基的前线轨道无重叠,且SWNTs电子结构未受影响,表明吸附行为属于物理吸附. The adsorption of five kinds of single-walled carbon nanotubes (SWNTs) was simulated based on the density functional theory (DFT). The effects of SWNTs diameter, charge transfer, EHOMO and lowest unoccupied molecular orbital (ELUMO) and SWNTs adsorption base adsorption energy.The results show that with the increase of SWNTs diameter, SWNTs adsorbed base adsorption energy decreases.SWNT (6,6) adsorption of five kinds of the lowest base The adsorption energy Emin was linearly negatively correlated with the charge transfer (Q) and base EHOMO from base to SWNTs, and the correlation coefficients were -0.966 and -0.804, respectively (P <0.05) No overlap, and SWNTs electronic structure is not affected, indicating that the adsorption behavior is physical adsorption.