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Cavity-trapped electrons: lithium doped tetracyano-2,6-naphthoquinodimethane (TNAP) systems

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Abstract

The interesting features in the lithium based electride motived us to explore new species with electride properties. To achieve this goal, the tetracyano-2,6-naphthoquinodimethane (TNAP) species has been used as backbone to investigate systematic addition of lithium atoms to the TNAP backbone (Lin@TNAP (n = 1–4) species) through density functional theory (DFT) simulation. After finding the most stable geometries for each Lin@TNAP (n = 1–4) species by full optimization process, we show their electronic-structural features in this work. In the next step, the properties of electron-density-laplacian (∇2ρ(r)), non-linear-optical (NLO), non-nuclear-attractor (NNA), and electron-localization-function (ELF) have been studied to incorporate the reported Lin@TNAP (n = 1–4) species in two different categories, salt or electride. The obtained outcomes present that the Li1@TNAP and the Li2@TNAP molecules are the lithium-salt. In contrast, the Li3@TNAP and the Li4@TNAP molecules are lithium-based electrides along with the isolated electrons in the molecular structure.

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Authors and Affiliations

  1. Department of Chemistry, Payame Noor University, Tehran, Iran

    Esmail Vessally & Serveh Majedi

  2. School of Engineering Science, College of Engineering, University of Tehran, P.O.Box 11365-4563, Tehran, Iran

    Akram Hosseinian

  3. Department of Medicinal Chemistry Pharmaceutical Sciences Research Center, Mazandaran University of Medical Sciences, Sari, Iran

    Ahmadreza Bekhradnia

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  1. Esmail Vessally
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  2. Serveh Majedi
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  4. Ahmadreza Bekhradnia
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Correspondence to Esmail Vessally.

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Vessally, E., Majedi, S., Hosseinian, A. et al. Cavity-trapped electrons: lithium doped tetracyano-2,6-naphthoquinodimethane (TNAP) systems. J Mol Model 26, 118 (2020). https://doi.org/10.1007/s00894-020-04384-7

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  • DOI: https://doi.org/10.1007/s00894-020-04384-7

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