氢修饰与本体碳纳米管和甘氨酸之间相互作用的理论研究

Theoretical investigations on the mutual interaction of one glycine molecule with pristine and H-modified single-walled carbon nanotubes

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7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)之间的结合能为10～20kJ/mol,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(ASWC-NT-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。

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.