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Nonlinear Optical (NLO) Response of Si12C12 Nanocage Decorated with Alkali Metals (M = Li, Na and K): A Theoretical Study

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Abstract

Electronic structure and nonlinear optical (NLO) response of Si12C12 nanocage decorated with alkali metals (M = Li, Na and K) are investigated by means of density functional theory (DFT) and second order Møller–Plesset (MP2) calculations with 6 − 31 + G(d) basis set. The results of present study indicate that interaction of alkali metals with Si12C12 nanocage narrow the HOMO–LUMO gap of nanocage remarkably. It is shown that, decoration of Si12C12 with alkali metals play significant role in enhancement of first hyperpolarizability (β0) and consequence NLO response of Si12C12 nanocage.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Arak University, 38156-8-8349, Arak, Iran

    Mohammad Solimannejad, Rezvan Rahimi & Saeedeh Kamalinahad

  2. Institute of Nanosciences and Nanotechnology, Arak University, 38156-8-8349, Arak, Iran

    Mohammad Solimannejad, Rezvan Rahimi & Saeedeh Kamalinahad

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  1. Mohammad Solimannejad
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  2. Rezvan Rahimi
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  3. Saeedeh Kamalinahad
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Correspondence to Mohammad Solimannejad.

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Solimannejad, M., Rahimi, R. & Kamalinahad, S. Nonlinear Optical (NLO) Response of Si12C12 Nanocage Decorated with Alkali Metals (M = Li, Na and K): A Theoretical Study. J Inorg Organomet Polym 27, 1234–1242 (2017). https://doi.org/10.1007/s10904-017-0570-4

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  • DOI: https://doi.org/10.1007/s10904-017-0570-4

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