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In Silico Investigation of Al, Si and Ge Dopants Effect on Structural and Electrical Properties of Pristine B12N12 Nanocage Toward Acrolein Adsorption

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Abstract

Interaction between acrolein molecule and pristine, (Al/Si/Ge)-doped B11N12 nanocage has been performed by density functional theory at PBEPBE/6–311 + G (d, p) level of theory in gas environment. Total and partial density of states, HOMO–LUMO distributions, adsorption and gap energies, and thermodynamic properties were computed for studied structures. Based on the present theoretical results, this adsorption process can effectively modify the electrical conductivity (ΔEg = 75.95%) of the nanocage with − 18.65 kcal.mol−1 calculated for adsorption energy relevant to the most stable configuration C3H4O/B12N12 (S1) which suggests potential application of this nanocluster as a great sensor in detection of acrolein molecule avoiding the necessity of doping or functionalizing.

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Authors and Affiliations

  1. Department of Chemistry, Lorestan University, Khorram Abad, Iran

    Motahareh Noormohammadbeigi & Hamid Reza Shamlouei

  2. Department of Chemistry, Payame Noor University (PNU), Tehran, Iran

    Saeedeh Kamalinahad, Fatemeh Izadi Mehr & Raman Rajabi

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  1. Motahareh Noormohammadbeigi
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  2. Saeedeh Kamalinahad
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  3. Hamid Reza Shamlouei
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  4. Fatemeh Izadi Mehr
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  5. Raman Rajabi
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Contributions

Motahareh Noormohammadbeigi :Writing, editting and review, Methodology and Software, data curation. Saeedeh Kamalinahad: Methodology. Hamid Reza Shamlouei: Supervisor. Fatemeh Izadi Mehr:data curation. Raman Rajabi: data curationæ

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Correspondence to Motahareh Noormohammadbeigi or Saeedeh Kamalinahad.

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Noormohammadbeigi, M., Kamalinahad, S., Shamlouei, H.R. et al. In Silico Investigation of Al, Si and Ge Dopants Effect on Structural and Electrical Properties of Pristine B12N12 Nanocage Toward Acrolein Adsorption. J Inorg Organomet Polym 33, 3272–3281 (2023). https://doi.org/10.1007/s10904-023-02764-z

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