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Theoretical predication of third-order optical nonlinearities of [Al4MAl4]n− (n = 0–2, M = Ti, V and Cr) clusters

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Abstract

We investigate the nonlinear third-order polarizabilities of novel sandwichlike clusters [Al4MAl4]n− (n = 0–2, M = Ti, V and Cr). The calculations have been performed by employing time-dependent density functional theory combined with sum-over-states method. The results show that these complexes possess remarkably large third-order static polarizability, and change of a metal centre has a great influence on the third-order nonlinear optical properties. The calculated third-order polarizability follows: [Al4CrAl4] > [Al4VAl4]− > [Al4TiAl4]2−. Analysis of the main contributions to the third-order polarizability suggests that charge transfer (\({\rm Al}_{4}^{2-} \rightarrow {\rm M}\)) along the z-axis direction plays a key role in the nonlinear optical response.

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Authors and Affiliations

  1. Faculty of Chemistry, Institute of Functional Material Chemistry, Northeast Normal University, Changchun, 130024, People’s Republic of China

    L. Fang, G. C. Yang, Y. Q. Qiu & Z. M. Su

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  1. L. Fang
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  2. G. C. Yang
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  3. Y. Q. Qiu
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  4. Z. M. Su
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Correspondence to Z. M. Su.

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Fang, L., Yang, G.C., Qiu, Y.Q. et al. Theoretical predication of third-order optical nonlinearities of [Al4MAl4]n− (n = 0–2, M = Ti, V and Cr) clusters. Theor Chem Account 119, 329–333 (2008). https://doi.org/10.1007/s00214-007-0388-1

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