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Noncovalent and covalent functionalization of a (5, 0) single-walled carbon nanotube with alanine and alanine radicals

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Abstract

We have systematically investigated the noncovalent and covalent adsorption of alanine and alanine radicals, respectively, onto a (5, 0) single-walled carbon nanotube using first-principles calculation. It was found that XH···π (X = N, O, C) interactions play a crucial role in the non-ovalent adsorption and that the functional group close to the carbon nanotube exhibits a significant influence on the binding strength. Noncovalent functionalization of the carbon nanotube with alanine enhances the conductivity of the metallic (5, 0) nanotube. In the covalent adsorption of each alanine radical onto a carbon nanotube, the binding energy depends on the adsorption site on CNT and the electronegative atom that binds with the CNT. The strongest complex is formed when the alanine radical interacts with a (5, 0) carbon nanotube through the amine group. In some cases, the covalent interaction of the alanine radical introduces a half-filled band at the Fermi level due to the local sp 3 hybridization, which modifies the conductivity of the tube.

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Acknowledgments

The University Grants Commission of India is acknowledged for assisting this project with a junior research fellowship, provided under the University with Potential for Excellence scheme. One of the authors, K.I., acknowledges the financial support provided by the Council of Scientific and Industrial Research under the Emeritus Scientist scheme. The authors would like to express their sincere thanks to the staff of the Centre for Computational Materials Science at the Institute for Materials Research, Tohoku University, for their continuous support in relation to the SR11000 supercomputing facilities.

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Authors and Affiliations

  1. School of Physics, Madurai Kamaraj University, Madurai, Tamil Nadu, 625 021, India

    Muthusivarajan Rajarajeswari & Kombiah Iyakutti

  2. Institute for Materials Research, Tohoku University, Sendai, 980–8577, Japan

    Yoshiyuki Kawazoe

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  1. Muthusivarajan Rajarajeswari
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  2. Kombiah Iyakutti
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  3. Yoshiyuki Kawazoe
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Correspondence to Kombiah Iyakutti.

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Rajarajeswari, M., Iyakutti, K. & Kawazoe, Y. Noncovalent and covalent functionalization of a (5, 0) single-walled carbon nanotube with alanine and alanine radicals. J Mol Model 18, 771–781 (2012). https://doi.org/10.1007/s00894-011-1115-3

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  • DOI: https://doi.org/10.1007/s00894-011-1115-3

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