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Computational study of interaction of alkali metals with C3N nanotubes

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Abstract

Interaction of the alkali metals (AMs) like lithium (Li), sodium (Na), and potassium (K) with defective and non-defective (8,0) C3N nanotubes (C3NNT) have been investigated using the first-principles study. In addition to structural properties, we have also studied the electronic properties, charge transfer, and work function of the AM-C3NNT complexes. AMs are adsorbed on hollow sites, regardless of the initial positions. Upon the adsorption of AMs, the structures exhibit semiconducting behavior. Furthermore, interaction of Li atom can be explained by Dewar model, whereas for the other atoms there are different explanations. For all metal adsorbates, the direction of the charge transfer is from adsorbate to adsorbent, because of their high surface reactivity. The results showed that the nanotube with carbon vacancy is the most favorite adsorbent. Our findings also indicated that the enhancement in absolute adsorption energy is in order of Li > K > Na. It is noteworthy that clustering of AM atoms on the nanotubes with and without defects is not expected. It is worthy that C3NNT is a better adsorbent for AM atoms than CNT, graphene, C60, and B80.

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Acknowledgments

Computations were performed on the General Purpose Cluster (GPC) supercomputer at the SciNet High Performance Computing (HPC) Consortium. SciNet is funded by: the Canada Foundation for Innovation under the auspices of Compute Canada; the Government of Ontario; Ontario Research Fund − Research Excellence; and the University of Toronto. Further, we are grateful to Sanandaj Branch, Islamic Azad University Council for the financial support of this research.

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Authors and Affiliations

  1. Department of Chemistry, Sanandaj Branch, Islamic Azad University, P. O. Box 618, Sanandaj, Iran

    Farzad Molani

  2. Department of Chemistry, K. N. Toosi University of Technology, P. O. Box 15875-4416, Tehran, Iran

    Seifollah Jalili

  3. Computational Physical Sciences Research Laboratory, School of Nano-Science, Institute for Research in Fundamental Sciences (IPM), P.O. Box 19395-5531, Tehran, Iran

    Seifollah Jalili

  4. Chemical Physics Theory Group, Department of Chemistry, University of Toronto, 80 Saint George Street, Toronto, ON, M5S 3H6, Canada

    Jeremy Schofield

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  1. Farzad Molani
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Correspondence to Farzad Molani.

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Molani, F., Jalili, S. & Schofield, J. Computational study of interaction of alkali metals with C3N nanotubes. J Mol Model 21, 20 (2015). https://doi.org/10.1007/s00894-014-2566-0

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