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DFT Study of Endohedral Atoms Effect on Electrophilicity of B16N16 Boron Nitride Nanocage: Comparative Analyses

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Abstract

Endohedral derivatives of B16N16 nanocage (M@B16N16, M = Li+, Na+, K+, Mg2+, Ne, O2−, S2−, F−, Cl−) and its iso-electronic fullerne M@C32 have been employed to investigate the relation between the trapped atom/ion and electrophilicity of the B16N16 and C32 nanocages. The electrophilicity index, ω, of these endohedral nanocages has been evaluated from the ionization potential and the electron affinity computed by vertical ionization/affinity at the B3LYP/6-311++G(df,pd) level. Obtained results illustrate that the nature of trapped atom/ion affects HOMO-LUMO band gap, global electrophilicity indices and reactivity of B16N16 and C32 nanocages. Encapsulation B16N16 with different atom/ions may be a possible method for modifying HOMO-LUMO energy gap, electrophilicity and so chemical characteristics of and C32 nanocages.

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Authors and Affiliations

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

    Asadollah Boshra

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

    Siamak Jadidi

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

    Maryam Goudarzi

  4. Young Researcher’s Club, Boroujerd Branch, Islamic Azad University, P.O. Box 6915136111, Boroujerd, Iran

    Samaneh Niroumand & Maryam Mohammadi

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  1. Asadollah Boshra
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  2. Siamak Jadidi
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  4. Samaneh Niroumand
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Correspondence to Asadollah Boshra.

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Boshra, A., Jadidi, S., Goudarzi, M. et al. DFT Study of Endohedral Atoms Effect on Electrophilicity of B16N16 Boron Nitride Nanocage: Comparative Analyses. J Clust Sci 23, 297–310 (2012). https://doi.org/10.1007/s10876-011-0430-2

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  • DOI: https://doi.org/10.1007/s10876-011-0430-2

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