| 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 |
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| 引用本文： | 田春华,赵华,延辉,吴娟,刘继峰,胡海泉,陈效华,张翀. 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 |
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| 作者姓名： | 田春华 赵华 延辉 吴娟 刘继峰 胡海泉 陈效华 张翀 |
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| 作者单位： | 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 |
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| 基金项目： | 国家自然科学基金资助项目，山东省"泰山学者"建设工程专项经费资助项目 |
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| 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。
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| 关 键 词： | 碳纳米管 甘氨酸 相互作用 电子转移 |
| 收稿时间： | 2013-04-15 |
Theoretical investigations on the mutual interaction of one glycine molecule with pristine and H-modified single-walled carbon nanotubes |
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| TIAN Chun-hua,ZHAO Hua,YAN Hui,WU Juan,LIU Ji-feng,HU Hai-quan,CHEN Xiao-hua,ZHANG Chong. Theoretical investigations on the mutual interaction of one glycine molecule with pristine and H-modified single-walled carbon nanotubes[J]. Journal of Shandong University of Technology, 2013, 43(3): 57-62 |
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| Authors: | TIAN Chun-hua ZHAO Hua YAN Hui WU Juan LIU Ji-feng HU Hai-quan CHEN Xiao-hua ZHANG Chong |
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| Affiliation: | 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 |
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| 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. |
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| Keywords: | carbon nanotubes glycine mutual interaction electron transfer |
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