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DFT based insights into reactivity descriptors of encapsulated B24N24 nanocages

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Abstract

The purpose of this study is to probe the DFT based chemical reactivity parameter, electrophilicity index as a possible molecular engineering of endohedral BN-nanocages. The structure and electronic properties of endohedral boron nitride nanocages have been investigated as a function of alkali atom inside the nanocage using density functional theory. We have calculated and analyzed basic characteristic related to the reactive behavior, such as HOMO–LUMO band gap, chemical hardness, chemical potential, vertical electron affinity, and vertical ionization potential, as well as the global electrophilicity index, ω(I, A) of the encapsulated B24N24 nanocages. We also investigated the MQZVP basis set effect on total electronic energy of the clusters.

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Acknowledgment

This work was funded entirely by Islamic Azad University, Marvdasht branch.

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Authors and Affiliations

  1. Department of Chemistry, Islamic Azad University, Marvdasht Branch, P.O. Box 6915136113, Marvdasht, Iran

    Nima Karachi

  2. Nanoscience Computation Lab, Islamic Azad University, Boroujerd Branch, P.O. Box 6915136111, Boroujerd, Iran

    Asadollah Boshra

  3. Department of Physics, Science and Research Branch, Islamic Azad University, Hesarak, P.O. Box 14515-775, Tehran, Iran

    Siamak Jadidi

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  1. Nima Karachi
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  2. Asadollah Boshra
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Correspondence to Nima Karachi.

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Karachi, N., Boshra, A. & Jadidi, S. DFT based insights into reactivity descriptors of encapsulated B24N24 nanocages. Struct Chem 22, 805–809 (2011). https://doi.org/10.1007/s11224-011-9761-8

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  • DOI: https://doi.org/10.1007/s11224-011-9761-8

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