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Theoretical investigation on the healing mechanism of divacancy defect in CNT growth by C2H2 and C2H4

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Abstract

Experimental studies have shown that chemical vapor decomposition method by using C2H2/C2H4 as carbon source could dramatically decrease the defects in prepared CNT. However, the inherent mechanism with regards to reduction of defects is quite unclear. In the present paper, density functional theory is used to study the healing process of CNT with divacancy defect by C2H2/C2H4 molecule. The healing processes undergo three evolution steps: (i) the chemisorption of the first C2H2/C2H4 molecule on defective CNT; (ii) the insertion of C atoms from C2H2/C2H4 molecule into defective CNT; (iii) the removal of the H atoms on CNT, forming perfect CNT. The estimated adsorption energy barrier of C2H2/C2H4 molecules on defective CNT is within the range from 1.10 to 1.63 eV, and the eventual formation of CNT is strongly exothermic (4.40/4.54 eV in (8, 0) CNT). In light of the unique conditions of CNT synthesis, i.e., high temperature in a closed container, such healing processes could most likely take place. Therefore, we propose that during CNT synthesis procedures, both C2H2 and C2H4 could act as a carbon source and the defect healer.

The healing mechanism of divacancy defect in CNT growth by C2H2 and C2H4

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Acknowledgments

This work was funded by the National Basic Research Program of China (973 Program) (2012CB932800), National Key Basic Research and Development Program of China under Grant No. 2010CB327701, and the National Natural Science Foundation of China (No. 21273093, 20773054, 21073074), Doctor Foundation by the Ministry of Education (20070183028), Excellent Young Teacher Foundation of Ministry of Education of China, Excellent Young People Foundation of Jilin Province (20050103), and Program for New Century Excellent Talents in University (NCET).

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Authors and Affiliations

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, People’s Republic of China

    Bo Xiao & Yi-hong Ding

  2. Department of Materials Engineering, The University of Tokyo, Tokyo, Japan

    Bo Xiao

  3. Department of Chemical System Engineering, The University of Tokyo, Tokyo, Japan

    Xue-fang Yu

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  1. Bo Xiao
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  2. Xue-fang Yu
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  3. Yi-hong Ding
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Correspondence to Yi-hong Ding.

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Xiao, B., Yu, Xf. & Ding, Yh. Theoretical investigation on the healing mechanism of divacancy defect in CNT growth by C2H2 and C2H4 . J Mol Model 20, 2125 (2014). https://doi.org/10.1007/s00894-014-2125-8

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  • DOI: https://doi.org/10.1007/s00894-014-2125-8

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