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A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum

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Abstract

A density functional theory augmented by the long-range corrected hybrid density functional ωB97XD and 6-31G(d,p) basis set has been applied to generate sandwich structures consist of nanocomposites between graphene oxide and polyvinyl alcohol. We predicted the interaction energies and discuss the contribution of electrostatic and dispersion components. Also, we computationally generated IR spectra of intercalates and compared them with those experimentally obtained. Two sources of interaction energy to stabilize the intercalates between graphene oxide and PVA are suggested. They are the electrostatic and dispersion (van-der-Waals) components. We also revealed that ωB97XD density functional in conjunction with 6-31G(d,p) basis set is qualitatively able to describe IR spectra of considered species.

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Funding

This study was supported by the NSF PREM grant #1826886.

The computation time was provided by the Extreme Science and Engineering Discovery Environment (XSEDE) by National Science Foundation Grant Number OCI-1053575 and XSEDE award allocation Number DMR110088 and by the Mississippi Center for Supercomputer Research.

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Authors and Affiliations

  1. Department of Chemistry and Biochemistry Interdisciplinary Center for Nanotoxicity, Jackson State University, P.O. Box 17910, 1325 Lynch Street, Jackson, MS, 39217, USA

    Leonid Gorb & Jerzy Leszczynski

  2. Department of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, 150 Vul. Zabolotnogo, Kyiv, 03143, Ukraine

    Leonid Gorb

  3. Department of Synthetic Bioregulators, Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, 150 Vul. Zabolotnogo, Kyiv, 03143, Ukraine

    Mykola Ilchenko

Authors
  1. Leonid Gorb
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  2. Mykola Ilchenko
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  3. Jerzy Leszczynski
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Correspondence to Leonid Gorb or Jerzy Leszczynski.

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Gorb, L., Ilchenko, M. & Leszczynski, J. A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum. J Mol Model 26, 183 (2020). https://doi.org/10.1007/s00894-020-04447-9

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  • DOI: https://doi.org/10.1007/s00894-020-04447-9

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