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A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster

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Abstract

Boron-based materials have been studied extensively due to their potential applications in hydrogen storage and sensing. Doping their surface with transition metals can improve their electronic properties and chemical reactivity. Here, we have studied the titanium-doped boron cluster containing 38 boron atoms using density functional theory, time-dependent density functional theory (TDDFT) and Bader’s quantum theory of atoms in molecule-based topology analysis. Hexagonal boron rings were found to be suitable for doping. Band gap remains semiconducting in nature. Non-covalent interaction method shows that steric effect is dominant in B38Ti4. Hole–electron distribution analysis of the TDDFT-based absorption spectra shows that peak wavelength redshifts upon doping and that hole is largely situated on boron atoms. Moreover, the excitons are found to tightly bound or Frenkel in nature.

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Authors and Affiliations

  1. Department of Physics, AIAS, Amity University, Noida, India

    Siddheshwar Chopra

  2. Beijing Kein Research Center for Natural Sciences, Beijing, People’s Republic of China

    Tian Lu

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  1. Siddheshwar Chopra
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  2. Tian Lu
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Correspondence to Siddheshwar Chopra.

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Chopra, S., Lu, T. A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster. Theor Chem Acc 139, 136 (2020). https://doi.org/10.1007/s00214-020-02647-3

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