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十二配位Ce(NO₂)₆中的巨大斯托克斯位移：晶体结构、振动光谱和电子光谱

Massive Stokes shift in 12-coordinate Ce(NO2): crystal structure, vibrational and electronic spectra.

作者信息

Luo Yuxia, Hau Chun-Kit, Yeung Yau Yuen, Wong Ka-Leung, Shiu Kwok Keung, Tanner Peter A

机构信息

Department of Chemistry, Hong Kong Baptist University, 224 Waterloo Road, Kowloon, Hong Kong, S.A.R., P. R. China.

Department of Science and Environmental Studies, The Education University of Hong Kong, 10 Lo Ping Road, Tai Po, New Territories, Hong Kong, S.A.R., P. R. China.

出版信息

Sci Rep. 2018 Nov 8;8(1):16557. doi: 10.1038/s41598-018-34889-4.

DOI:10.1038/s41598-018-34889-4
PMID:30409997
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6224556/
Abstract

The Ce ion in CsNaCe(NO) (I), which comprises the unusual T site symmetry of the Ce(NO) ion, demonstrates the largest Ce-O Stokes shift of 8715 cm and the low emission quenching temperature of 53 K. The activation energy for quenching changes with temperature, attributed to relative shifts of the two potential energy curves involved. The splitting of the Ce 5d state into two levels separated by 4925 cm is accounted for by a first principles calculation using the crystal structure data of I. The NO energy levels and spectra were investigated also in CsNaLa(NO) and modelled by hybrid DFT. The vibrational and electronic spectral properties have been thoroughly investigated and rationalized at temperatures down to 10 K. A comparison of Stokes shifts with other Ce-O systems emphasizes the dependence upon the coordination number of Ce.

摘要

CsNaCe(NO)（I）中的铈离子，其具有Ce(NO)离子不寻常的T位对称性，表现出最大的铈-氧斯托克斯位移8715 cm以及53 K的低发射猝灭温度。猝灭的活化能随温度变化，这归因于所涉及的两条势能曲线的相对位移。铈5d态分裂为两个相隔4925 cm的能级，这通过使用I的晶体结构数据进行的第一性原理计算得到了解释。还对CsNaLa(NO)中的NO能级和光谱进行了研究，并通过杂化密度泛函理论进行了建模。在低至10 K的温度下，对振动和电子光谱性质进行了深入研究并给出了合理的解释。将斯托克斯位移与其他铈-氧体系进行比较，突出了对铈配位数的依赖性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a574/6224556/05a699ef7e78/41598_2018_34889_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a574/6224556/9d5c6c6c6fc7/41598_2018_34889_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a574/6224556/963bca15a505/41598_2018_34889_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a574/6224556/356bf08edfb7/41598_2018_34889_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a574/6224556/e87a350f4b01/41598_2018_34889_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a574/6224556/05a699ef7e78/41598_2018_34889_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a574/6224556/9d5c6c6c6fc7/41598_2018_34889_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a574/6224556/963bca15a505/41598_2018_34889_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a574/6224556/356bf08edfb7/41598_2018_34889_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a574/6224556/e87a350f4b01/41598_2018_34889_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a574/6224556/05a699ef7e78/41598_2018_34889_Fig5_HTML.jpg

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