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The inner-induced effects of YCN in C76 on the structures and nonlinear optical properties

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Abstract

Very recently, an unprecedented novel monometallic cluster of fullerenes entrapping a yttrium cyanide (YCN) cluster inside a popular C82 cage YCN@Cs(6)-C82 was synthesized and characterized. Inspired by this investigation, four non-IPR YCN@C1(17459)-C76, YCN@C2v(19138)-C76, YCN@C2(17646)-C76, and YCN@C1(17894)-C76 (1, 2, 3, and 4) containing a pair of adjacent pentagons are designed to explore the encapsulated molecular effect on their interaction energies and nonlinear optical properties. The interaction energy (E int) values of 1, 2, 3, and 4 are −481.35 (1), −477.91 (2), −482.04 (3), −482.69 (4) kcal mol−1, respectively, which shows that the E int value of 4 is the largest. Furthermore, the electron-transfer is mainly from the YCN to C76 cage. When YCN is encapsulated into C76 cage, we can find that the α0 values of the four molecules are very close, ranging from 6.50 × 102 to 6.65 × 102 au. Significantly, the first hyperpolarizabilities are in relation to the encapsulated molecular: 1.63 × 103 (1) > 8.03 × 102 (2) > 7.76 × 102 (4) > 4.86 × 102 au (3), the results show that the βtot value of 1 is the largest. Besides this, the encapsulation of the YCN to C76 cage brings some distinctive changes in its UV–vis spectra along with its other electronic properties that might be used by the experimentalists to develop the potential nonlinear optical nanomaterials based on endohedral metallofullerenes.

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Acknowledgment

The authors gratefully acknowledge financial support from the National Science Foundation of China (NSFC) (21003019, and 21473026), the Science and Technology Development Planning of Jilin Province (201201062 and 20140101046JC), and H.-L.X. acknowledges support from the Project funded by the China Postdoctoral Science Foundation (2014 M560227).

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  1. Institute of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, Changchun, 130024, China

    Feng-Wei Gao, Hong-Liang Xu & Zhong-Min Su

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Correspondence to Hong-Liang Xu or Zhong-Min Su.

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Gao, FW., Xu, HL. & Su, ZM. The inner-induced effects of YCN in C76 on the structures and nonlinear optical properties. J Mol Model 22, 174 (2016). https://doi.org/10.1007/s00894-016-3040-y

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