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Insight into electronic and structural properties of nLi@\(\text {B}_{20}\) (\(\hbox {n}=1{-}9\)) nanotubules: a computational study

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Abstract

In this paper, we have theoretically focused on the doping of up to nine Li atoms to the double-ring \(\text {B}_{20}\) nanotubule to reveal the electronic and structural features of the nLi@\(\text {B}_{20}\) (\(\text {n}=1{-}9\)) molecules. The most stable species for each of the nLi@\(\text {B}_{20}\) (\(\text {n}=1{-}9\)) molecules has been reported on the singlet or doublet potential energy surfaces through density functional theory (DFT). The calculated results show that the nLi@\(\text {B}_{20}\) (\(\text {n}=1{-}9\)) molecules have high thermodynamic and chemical stabilities due to high values of the adsorption energy, −2.51 eV to −3.57 eV, and the HOMO–LUMO energy gap, 1.32 eV to 2.34 eV. Additionally, the values reported for deformation of the double-ring \(\text {B}_{20}\) backbone, 0.10 eV to 4.29 eV, increase severely along with increasing number of the Li atoms in the nLi@\(\text {B}_{20}\) (\(\text {n}=1{-}9\)) molecules. The NBO charges of positive values for the Li atoms along with those of negative values for the B atoms confirm the role of electron donor of the Li atom and electron acceptor of the B atom. Finally, we have not found any Li–Li interaction in the nLi@\(\text {B}_{20}\) (\(\text {n}=1{-}9\)) molecules based on AIM analysis. Moreover, all reported Li–B interactions are weak and non-covalent.

Graphical Abstract

In the present study, we have systematically added up to nine Li atoms to the double-ring \(\text {B}_{20}\) molecule to report electronic and structural properties of the most stable local minima for each nLi@\(\text {B}_{20}\) (\(\hbox {n}=1{-}9\)) molecules on the singlet or doublet potential energy surfaces.

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Authors and Affiliations

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

    A Hosseinian

  2. Department of Chemistry, Payame Noor University, PO Box 19395-1697, Tehran, Iran

    P Delir Kheirollahi Nezhad, E Vessally & K Nejati

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  1. A Hosseinian
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  2. P Delir Kheirollahi Nezhad
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  3. E Vessally
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Correspondence to P Delir Kheirollahi Nezhad.

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Hosseinian, A., Delir Kheirollahi Nezhad, P., Vessally, E. et al. Insight into electronic and structural properties of nLi@\(\text {B}_{20}\) (\(\hbox {n}=1{-}9\)) nanotubules: a computational study. J Chem Sci 130, 130 (2018). https://doi.org/10.1007/s12039-018-1536-y

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