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Water molecule encapsulated in carbon nanotube model systems: effect of confinement and curvature

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Abstract

Water present in the nanoscale confined medium like the hydrophobic interior of the carbon nanotubes (CNT) is known to extol unique properties that depart largely from their behavior in the bulk form. Considering suitable model systems that structurally resemble single unit of the CNT, we demonstrate that two unique parameters namely the local nanoscale curvature and the confinement length are of cardinal importance in governing the structural and electronic properties of water molecule present inside CNT in a general manner. Water molecule encapsulated between the model systems that offer both the above two effects exhibits dramatic trend in the interaction energy with respect to the variation of these parameters. In relation to the curvature of the model system, we propose three different regimes where water molecule experiences a distinct trend in the stabilization energy. Similarly, a confinement distance of 6 Å also marks as a borderline for the distinct manifestations in the stabilization energy of the water molecule. These two parameters also play a key role in governing the significant variations in the structural parameters, Mulliken charges, and red and blue shift in the O–H vibrational frequencies of the encapsulated water molecule. There seems to be interplay between curvature and confinement in deciding the electronic properties of water in the nanoscale confinement.

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Acknowledgments

One of the authors, Naresh K. Jena, gratefully acknowledges Homi Bhabha National Institute (HBNI), Department of Atomic Energy, India, for the award of Senior Research Fellowship. The authors thank Dr. T. Mukherjee for his kind support and the computer center of Bhabha Atomic Research Centre for providing the high-performance parallel computing facilities. The work is also supported by the INDO-EU project MONAMI on computational Materials Science. The support from J. C. Bose fellowship to one of us (Swapan K. Ghosh) is gratefully acknowledged.

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Authors and Affiliations

  1. Theoretical Chemistry Section, Bhabha Atomic Research Centre, Mumbai, 400085, India

    Naresh K. Jena, Alok K. Samanta, K. R. S. Chandrakumar & Swapan K. Ghosh

  2. Research Reactor Services Division, Bhabha Atomic Research Centre, Mumbai, 400085, India

    Manoj K. Tripathy

  3. Department of Atomic Energy, Homi Bhabha National Institute, Mumbai, India

    Naresh K. Jena, Alok K. Samanta & Swapan K. Ghosh

Authors
  1. Naresh K. Jena
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  2. Manoj K. Tripathy
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  3. Alok K. Samanta
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  4. K. R. S. Chandrakumar
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  5. Swapan K. Ghosh
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Corresponding authors

Correspondence to K. R. S. Chandrakumar or Swapan K. Ghosh.

Additional information

Dedicated to Professor Eluvathingal Jemmis and published as part of the special collection of articles celebrating his 60th birthday.

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Jena, N.K., Tripathy, M.K., Samanta, A.K. et al. Water molecule encapsulated in carbon nanotube model systems: effect of confinement and curvature. Theor Chem Acc 131, 1205 (2012). https://doi.org/10.1007/s00214-012-1205-z

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