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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。
Based on the PW91 / DND and PW91 / DNP methods of density functional theory, we simulated the effects of glycine (Gly) molecules and armchain single-walled carbon nanotubes (ASWCNTs) and H-modified (ASWCNT-H) and seven kinds of interaction modes of ASWCNT-H (3,3) armchair carbon nanotubes (ASWCNT-H), and the corresponding configuration changes and energy changes. The combination of the two can influence. The results showed that the binding energy between Gly and ASWCNT (or ASWCNT-H) was 10 ~ 20 kJ / mol, which was a weak effect. The binding energy of ASWCNT-H and Gly increased by 3-4 kJ / mol There was a close positive correlation between the strength of ASWCNT (ASWC-NT-H) and Gly binding and the amount of charge transfer between them.