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Adsorption of Lewisite Warfare Agent on B12N12 Nano-Cluster: A Computational Investigation

  • PHYSICAL CHEMISTRY OF NANOCLUSTERS AND NANOMATERIALS
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Abstract

This study investigated the interaction between B12N12 nano-cluster with Lewisite warfare agent using LC-wPBE functional. Ten possible isomers of the interaction between B12N12 nano-cluster and Lewisite were considered. V-isomer was the most stable isomer. Also, barrier energy values of V-isomer formation in gas phase and water solvent. The interaction between nano-cluster and Lewisite was examined through energy decomposition analysis (EDA). Thermodynamics parameters of this interaction were calculated. Charge transfer between fragments was illustrated with electrophilicity-based charge transfer (ECT).

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Authors and Affiliations

  1. Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran

    Reza Ghiasi &  Erfan Tajik Ranjbar

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  1. Reza Ghiasi
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  2. Erfan Tajik Ranjbar
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Correspondence to Reza Ghiasi.

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Ghiasi, R., Erfan Tajik Ranjbar Adsorption of Lewisite Warfare Agent on B12N12 Nano-Cluster: A Computational Investigation. Russ. J. Phys. Chem. 95, 2637–2642 (2021). https://doi.org/10.1134/S0036024421130082

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  • DOI: https://doi.org/10.1134/S0036024421130082

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