scholarly journals Structure and electronic properties of rare earth DOBDC metal–organic-frameworks

2019 ◽  
Vol 21 (41) ◽  
pp. 23085-23093 ◽  
Author(s):  
Dayton J. Vogel ◽  
Dorina F. Sava Gallis ◽  
Tina M. Nenoff ◽  
Jessica M. Rimsza
Keyword(s):  
Density Functional Theory ◽  
Rare Earth ◽  
Electronic Properties ◽  
Rare Earth Metal ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Earth Metal ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Metal Organic

Density functional theory is used to investigate rare-earth metal organic frameworks (MOFs) and characterize the level of theory needed to predict structural and electronic properties in MOF materials with 4f-electrons.

scholarly journals Origin of enhanced chemical precompression in cerium hydride $$\hbox {CeH}_{{9}}$$

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Hyunsoo Jeon ◽  
Chongze Wang ◽  
Seho Yi ◽  
Jun-Hyung Cho
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Rare Earth ◽  
Rare Earth Metal ◽  
Density Functional ◽  
Metal Hydrides ◽  
Earth Metal ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Valence States

Abstract The rare-earth metal hydrides with clathrate structures have been highly attractive because of their promising high-$$T_{\rm{c}}$$ T c superconductivity at high pressure. Recently, cerium hydride $$\hbox {CeH}_9$$ CeH 9 composed of Ce-encapsulated clathrate H cages was synthesized at much lower pressures of 80–100 GPa, compared to other experimentally synthesized rare-earth hydrides such as $$\hbox {LaH}_{{10}}$$ LaH 10 and $$\hbox {YH}_6$$ YH 6 . Based on density-functional theory calculations, we find that the Ce 5p semicore and 4f/5d valence states strongly hybridize with the H 1s state, while a transfer of electrons occurs from Ce to H atoms. Further, we reveal that the delocalized nature of Ce 4f electrons plays an important role in the chemical precompression of clathrate H cages. Our findings not only suggest that the bonding nature between the Ce atoms and H cages is characterized as a mixture of ionic and covalent, but also have important implications for understanding the origin of enhanced chemical precompression that results in the lower pressures required for the synthesis of $$\hbox {CeH}_9$$ CeH 9 .

Phase selectivity and tunable photophysical nature of rare earth metal–organic frameworks of EuxY1−x-PTC (H3PTC = 2,4,6-pyridine tricarboxylic acid; x = 0–1)

2020 ◽  
Vol 49 (42) ◽  
pp. 14985-14994
Author(s):  
Xu-Sheng Gao ◽  
Mei-Juan Ding ◽  
Jin Zhang ◽  
Li-Duo Zhao ◽  
Xiao-Ming Ren
Keyword(s):  
Rare Earth ◽  
Solid Solutions ◽  
Rare Earth Metal ◽  
Metal Organic Frameworks ◽  
Earth Metal ◽  
Tricarboxylic Acid ◽  
Excitation Wavelength ◽  
Metal Organic ◽  
Phase Selectivity

All solid solutions (EuxY1−x-PTC, x = 0.013–0.82) are isomorphic to Eu-PTC, but different from Y-PTC, and show phase selectivity as well as excitation wavelength dependent emission.

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