JOURNAL OF SHANDONG UNIVERSITY (ENGINEERING SCIENCE) ›› 2013, Vol. 43 ›› Issue (3): 57-62.

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

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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.

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

CLC Number: 

  • X13
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