Quantum chemical study of 4f- 5d excitations of trivalent lanthanide ions doped in the cubic elpasolite Cs_2NaYCI)6.Ce~(3+) to Tb~(3+)

Fernando Ruiperez; Zoila Barandiaran; Luis Seijo

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Quantum chemical study of 4f- 5d excitations of trivalent lanthanide ions doped in the cubic elpasolite Cs_2NaYCI)6.Ce~(3+) to Tb~(3+)

机译：立方弹性体Cs_2NaYCI）6.Ce〜（3+）到Tb〜（3+）中掺杂的三价镧系元素离子的4f-> 5d激发的量子化学研究

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Wave-function-based ab initio calculations on the lowest states of the 4f~n,4f~(n-1)5d(t_(2g)~1,and 4f~(n-1)5d(e_g)~1 configurations of (LnCl_6)~(3-) clusters (Ln=Ce to Tb) embedded in the cubic elpasolite Cs_2NaYCl_6 have been performed,in an attempt to contribute to a comprehensive understanding of the 4f-> 5d excitations of lanthanide ions in crystals.Reliable data are provided on the changes of bond lengths and breathing mode vibrational frequencies upon 4f->5d(t_(2g)) and 4f->5d(e_g) excitations,as well as on minimum-to-minimum and vertical absorption and emission transitions,and on the Stokes shifts.The available experimental data are discussed and predictions are made.The stabilization of the 4f->5d(baricenter) excitation of the doped ions with respect to the 4f->5d excitations of the free ions,which is a key variable for the understanding of these excitations in solid hosts,is analyzed and found to be due,in two-thirds,to dynamic ligand correlation effects and,in one-third,to orbital relaxation,charge transfer,and covalency effects present in a mean-field approximation.

机译：在4f〜n，4f〜（n-1）5d（t_（2g）〜1和4f〜（n-1）5d（e_g）〜1构型的最低状态下基于波函数的从头算进行了嵌入立方立方钙钛矿Cs_2NaYCl_6中的（LnCl_6）〜（3-）团簇（Ln = Ce到Tb），试图有助于全面理解晶体中镧系元素离子的4f-> 5d激发。提供了在4f-> 5d（t_（2g））和4f-> 5d（e_g）激发时的键长和呼吸模式振动频率的变化以及最小到最小和垂直吸收和发射跃迁的信息，讨论了可用的实验数据并做出了预测。掺杂离子的4f-> 5d（重心）激发相对于自由离子的4f-> 5d激发的稳定性是分析并了解了了解固体主体中这些激发的关键变量，原因是三分之二是由于动态配体相关效应，而三分之一是由于均值近似中存在的电场松弛，电荷转移和共价效应。

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《The Journal of Chemical Physics》 |2005年第24期|共10页
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Fernando Ruiperez; Zoila Barandiaran; Luis Seijo;
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1. Quantum chemical study of 4f- 5d excitations of trivalent lanthanide ions doped in the cubic elpasolite Cs_2NaYCI)6.Ce~(3+) to Tb~(3+) [J] . Fernando Ruiperez, Zoila Barandiaran, Luis Seijo The Journal of Chemical Physics . 2005,第24期

机译：立方弹性体Cs_2NaYCI）6.Ce〜（3+）到Tb〜（3+）中掺杂的三价镧系元素离子的4f-> 5d激发的量子化学研究
2. Spectroscopy of cubic elpasolite Cs_2NaYF_6 crystals singly doped with Er~(3+) and Tm~(3+) under selective VUV excitation [J] . V.N. Makhov, N.M. Khaidukov, D. Lo, Optical Materials . 2005,第6期

机译：选择性VUV激发下单掺Er〜（3+）和Tm〜（3+）的立方钙钛矿Cs_2NaYF_6晶体的光谱学
3. Time-resolved and fluorescence excitation-emission matrix measurements of lanthanide (Gd~(3+), Tb~(3+) and Dy~(3+)) doped silver-zinc borate glasses [J] . Nandyala S. H., Walsh B. M., Hungerford G., Materials Letters . 2020,第Auga15期

机译：镧系元素（Gd〜（3+），Tb〜（3+）和Dy〜（3+））掺杂银 - 锌硼酸锌玻璃荧光和荧光激发 - 发射基质测量
4. Study of Terbium-Doped Barium Zirconate (BaZrO_3: Tb~(3+)) and Cerium-Doped Strontium Zirconate (SrZrO_3: Ce~(3+)) and Europium-Doped Calcium Zirconate (CaZrO_3: Eu~(3+)) Phosphors [C] . Bai-Bin Wang, Wein-Duo Yang International Conference on Optical Materials and Communication . 2013

机译：掺杂铽锆锆锆（Bazro_3：Tb〜（3+））和铈掺杂锶锆（Srzro_3：Ce〜（3+））和铕掺杂钙锆（Cazro_3：Eu〜（3+））磷光体
5. Spectroscopy and excitation dynamics of the trivalent lanthanides thulium(3+) and holmium(3+) in yttrium lithium fluoride. [D] . Walsh, Brian Michael. 1995

机译：氟化锂钇中三价镧and（3+）和（3+）的光谱和激发动力学。
6. A Single Sensisitizer for the Excitation of Visible and NIR Lanthanide Emitters (Sm Eu Tb Dy and Ho) in Water with High Quantum Yields [O] . Ga-Lai Law, Tiffany A. Pham, Jide Xu, -1

机译：具有高量子产量的水中可见和镧系元素发射器（SMEuTbDy和Ho）的单个敏化剂
7. Quantum chemical study of 4f--5d excitations of trivalent lanthanide ions doped in the cubic elpasolite Cs2NaYCl6. Ce3+ to Tb3+ [O] . Ruipérez, Fernando, Barandiarán, Zoila, Seijo, Luis 2005

机译：量子化学研究4f - 5d激发三价镧系元素离子掺杂立方球化石Cs2NaYCl6。 Ce3 +到Tb3 +
8. Spectroscopy and Excitation Dynamics of the Trivalent Lanthanides TM(3+) andHO(3+) in LIYF4 [R] . Walsh, B. M. 1995

机译：LIYF4中三价镧系元素Tm（3+）和HO（3+）的光谱和激发动力学

Quantum chemical study of 4f- 5d excitations of trivalent lanthanide ions doped in the cubic elpasolite Cs_2NaYCI)6.Ce~(3+) to Tb~(3+)

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