ChemInform Abstract: Can Undoped Calcium Tetraborides Exist? An Answer from the Comparison of Its Density Functional Theory Electronic Structure with that of Rare-Earth Metal Tetraboride.

ChemInform ◽  
2008 ◽  
Vol 39 (44) ◽  
Author(s):  
Mouna Ben Yahia ◽  
Olaf Reckeweg ◽  
Regis Gautier ◽  
Joseph Bauer ◽  
Thomas Schleid ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Rare Earth ◽  
Rare Earth Metal ◽  
Density Functional ◽  
Earth Metal ◽  
Functional Theory

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 .

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.

Effects of rare earth adsorption on electronic structure and optical properties in β-Si3N4 ceramics from first principles

RSC Advances ◽  
2014 ◽  
Vol 4 (96) ◽  
pp. 53570-53574 ◽  
Author(s):  
Yin Wei ◽  
Hongjie Wang ◽  
Xuefeng Lu ◽  
Jiangbo Wen ◽  
Min Niu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Rare Earth ◽  
Silicon Nitride ◽  
Rare Earths ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Si3n4 Ceramics

Electronic structure and optical properties of silicon nitride adsorbed by rare earths are explored by density functional theory.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

scholarly journals Influence of Copper(I) Halides on the Reactivity of Aliphatic Carbodiimides

2020 ◽  
Vol 3 (1) ◽  
pp. 20
Author(s):  
Valentina Ferraro ◽  
Marco Bortoluzzi
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
General Formula ◽  
Electron Density ◽  
Density Functional ◽  
Functional Theory ◽  
Fukui Functions ◽  
Bond Lengths ◽  
Linear Complexes ◽  
Nitrogen Bond

The influence of copper(I) halides CuX (X = Cl, Br, I) on the electronic structure of N,N′-diisopropylcarbodiimide (DICDI) and N,N′-dicyclohexylcarbodiimide (DCC) was investigated by means of computational DFT (density functional theory) methods. The coordination of the considered carbodiimides occurs by one of the nitrogen atoms, with the formation of linear complexes having a general formula of [CuX(carbodiimide)]. Besides varying the carbon–nitrogen bond lengths, the thermodynamically favourable interaction with Cu(I) reduces the electron density on the carbodiimides and alters the energies of the (NCN)-centred, unoccupied orbitals. A small dependence of these effects on the choice of the halide was observable. The computed Fukui functions suggested negligible interaction of Cu(I) with incoming nucleophiles, and the reactivity of carbodiimides was altered by coordination mainly because of the increased electrophilicity of the {NCN} fragments.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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