Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 137, Issue 33, Pages 10504-10507Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.5b06519
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Funding
- Welch Foundation [E-1457]
- U.S. DOE, Office of Science, Office of Basic Energy Sciences [DE-ACO2-06CH11357]
- [NSF-DMR-1503573]
- [NSF-DMR-1454688]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1503573, 1454688] Funding Source: National Science Foundation
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A new deep-ultraviolet nonlinear optical material, RbMgCO3F, has been synthesized and characterized. The achiral nonpolar acentric material is second harmonic generation (SHG) active at both 1064 and 532 nm, with efficiencies of 160 x alpha-SiO2 and 0.6 x beta-BaB2O4, respectively, and exhibits a short UV cutoff, below 190 nm. RbMgCO3F possesses a three-dimensional structure of corner-shared Mg(CO3)(2)F-2 polyhedra. Unlike other acentric carbonate fluorides, in this example, the inclusion of Mg2+ creates pentagonal channels where the Rb+ resides. Our electronic structure calculations reveal that the denticity of the carbonate linkage, monodentate or bidendate, to the divalent cation is a useful parameter for tuning the transparency window and achieving the sizable SHG response.
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