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Electric-field-induced Nonlinear Optical Switches of All-Metal Spherical Aromatic Molecules with Infrared Transparency: A Theoretical Study

Abstract

Two new all-metal molecules Be6Li8 and Be6Li14 have been designed theoretically. They possess Oh symmetric geometries and centrosymmetric electric structures. The numbers of their valence electrons satisfying Hirsch’s rule and the highly negative nucleus independent chemical shifts at their centers reveal that they are spherical aromatic, which leads to their good chemical stabilities. When an external electric field is applied to Be6Li8 and Be6Li14, the centrosymmetry of their electric structures is broken, which brings high first hyperpolarizability (0) contrasts. We find that the 0 of Be6Li14 is larger than that of Be6Li8 under electric field. The reason for this is that the electron density is altered more easily in Be6Li14 than in Be6Li8, which is clearly shown in the evolutions of their HOMOs with increasing electric field strength. The calculated electron spectra show that Be6Li8 and Be6Li14 have infrared transparent wavebands from 2.5 to 8.0 µm. Thus, our calculated results demonstrate that they can act as electric-field-induced infrared nonlinear optical switches.

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Publication details

The article was received on 10 Oct 2017, accepted on 30 Nov 2017 and first published on 01 Dec 2017


Article type: Paper
DOI: 10.1039/C7NJ03878J
Citation: New J. Chem., 2017, Accepted Manuscript
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    Electric-field-induced Nonlinear Optical Switches of All-Metal Spherical Aromatic Molecules with Infrared Transparency: A Theoretical Study

    J. Hou, Y. Liu, X. Zhang, Q. Duan, D. Jiang, J. Qin and R. Zhao, New J. Chem., 2017, Accepted Manuscript , DOI: 10.1039/C7NJ03878J

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