中文摘要：

本研究在密度泛函理论的PW91/DND和PW91/DNP方法的基础上模拟了甘氨酸（Gly）分子与本体扶手椅型单壁碳纳米管（armchain single-walled carbon nanotubes, ASWCNTs）和H修饰的（3, 3）扶手椅型碳纳米管（ASWCNT-H）之间的各七种相互作用模式，以及相应的构型变化和能量变化，讨论了H键对Gly与ASWCNT（或者ASWCNT-H）二者结合能的影响。结果表明，Gly和ASWCNT（或者ASWCNT-H）之间的结合能在10 - 20 kJ/mol之间，属于弱作用；与ASWCNT本体相比，ASWCNT-H和Gly的结合能增加了3 - 4 kJ/mol；ASWCNT（ASWCNT-H）和Gly之间结合的强弱和二者之间的电荷转移量存在着密切的正相关。

英文摘要：

The interaction modes of one glycine molecule with prinstine and H-modified （ 3, 3 ） armchair single-walled carbon nanotubes were investigated based on PW91/DND and PW91/DNP method. The geometries and energetical changes of each mode were explored. The H-bonds influence on the interaction energies between Glycine and ASWCNT or ASWCNT-H were discussed. The calculations suggested that the binding energy （AE） between glycine and CNT （ASWCNT-H） falled in the scope of 10 - 20 kJ/mol, which belonged to the weak interaction. Compared with the in-teraction with ASWCNT, the binding energy of Gly with ASWCNT-H increased about 3 - 4 kJ/mol. The electron trans-fer values from Gly to ASWCNT （or ASWCNT-H） were closely related with their mutual binding strength.