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

山东大学学报(工学版) ›› 2013, Vol. 43 ›› Issue (3): 57-62.

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

田春华1,2,赵华1,2,延辉1,2,吴娟1,刘继峰1,胡海泉3,陈效华4,张翀1,2*

1.山东省化学储能与新型电池技术重点实验室(聊城大学), 山东聊城 252059;
2.聊城大学化学化工学院, 山东聊城 252059; 3.聊城大学物理科学与信息工程学院,山东聊城 252059;
4.重庆大学化学化工学院, 重庆 400030

收稿日期:2013-04-15 出版日期:2013-06-20 发布日期:2013-04-15
通讯作者: 张翀(1970- ),男,山东济宁人,副教授,博士,主要研究方向为氨基酸与碳纳米管的相互作用. E-mail:zhangchong@lcu.edu.cn
作者简介:田春华(1984- ),女,山东阳谷人,硕士研究生,主要研究方向为氨基酸与碳纳米管的相互作用.
基金资助:
国家自然科学基金资助项目(21273291;21003162;21203084);山东省“泰山学者”建设工程专项经费资助项目

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

TIAN Chun-hua1,2, ZHAO Hua1,2, YAN Hui1,2, WU Juan1, LIU Ji-feng1,HU Hai-quan3, CHEN Xiao-hua4, ZHANG Chong1,2*

1. Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology(Liaocheng University),
Liaocheng 252059, China; 2. School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, China;
3. School of Physics Science and Information Technology, Liaocheng University, Liaocheng 252059, China;
4. School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400030, China

Received:2013-04-15 Online:2013-06-20 Published:2013-04-15
Supported by:
Theoretical investigations on the mutual interaction of one glycine molecule with pristine and H-modified single-walled carbon nanotubes

摘要/Abstract

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3～4kJ／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。

关键词: 碳纳米管, 甘氨酸, 相互作用, 电子转移

Abstract:

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 (ΔE) between glycine and CNT (ASWCNT-H) falled in the scope of 10～ 20kJ／mol, which belonged to the weak interaction. Compared with the interaction with ASWCNT, the binding energy of Gly with ASWCNT-H increased about 3～4kJ／mol. The electron transfer values from Gly to ASWCNT (or ASWCNT-H) were closely related with their mutual binding strength.

Key words: carbon nanotubes, glycine, mutual interaction, electron transfer

中图分类号:

田春华1,2,赵华1,2,延辉1,2,吴娟1,刘继峰1,胡海泉3,陈效华4,张翀1,2*. 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[J]. 山东大学学报(工学版), 2013, 43(3): 57-62.

TIAN Chun-hua1,2, ZHAO Hua1,2, YAN Hui1,2, WU Juan1, LIU Ji-feng1,HU Hai-quan3, CHEN Xiao-hua4, ZHANG Chong1,2*. Theoretical investigations on the mutual interaction of one glycine molecule with pristine and H-modified single-walled carbon nanotubes[J]. JOURNAL OF SHANDONG UNIVERSITY (ENGINEERING SCIENCE), 2013, 43(3): 57-62.

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