Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 60, Issue 21, Pages 11799-11803Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202102504
Keywords
functional motifs; in situ electron density; LiB3O5; multipolar refinement; nonlinear optical materials
Categories
Funding
- NSF of China [21827813, 21921001, 22075283]
- strategic priority research program of the CAS [XDB20010000, YJKYYQ20180006]
- Youth Innovation Promotion Association of CAS [2020303]
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This study explores the NLO functional motif of LiB3O5 under different laser conditions, identifying the NLO functional motif as [B3O5](-). The research extracts the NLO functional motif of a NLO material experimentally for the first time and highlights the crucial role of in situ electron density analysis in studying NLO mechanisms.
Exploring nonlinear optical (NLO) functional motifs (FM, the structural origin of NLO efficiency) is vital for the rational design of NLO materials. Normal spectrum techniques applied in studying photon exciting materials are invalid for NLO materials, in which electrons are not excited substantially but only distorted under laser. A general strategy of determining NLO FM is proposed by comparative studies of experimental electron density (ED) without and under the laser. The in situ experimental ED and wavefunction of typical NLO material LiB3O5 (LBO) under dark and 360 and 1064 nm lasers are investigated. Compared with the initial state under dark, the ED of [B3O5](-) unit at functional states under laser irradiation exhibits remarkable changes of topological atomic and bond properties, confirming the NLO FM being [B3O5](-). The work extracts for the first time the FM of a NLO material experimentally and highlights the crucial role of in situ ED analysis in studying NLO mechanisms.
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