Core electron excitations in U4+: modelling of the nd105f2→ nd95f3transitions with n = 3, 4 and 5 by ligand field tools and density functional theory

2016 ◽  
Vol 18 (28) ◽  
pp. 19020-19031 ◽  
Author(s):  
Harry Ramanantoanina ◽  
Goutam Kuri ◽  
Claude Daul ◽  
Johannes Bertsch
Keyword(s):  
Density Functional Theory ◽  
Theoretical Model ◽  
Density Functional ◽  
Ligand Field ◽  
Core Electron ◽  
Functional Theory ◽  
The Core ◽  
Uranium Compounds ◽  
Electron Excitations

A theoretical model of the core d-electron excitations in uranium compounds is accomplished with the LFDFT code.

scholarly journals A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT)

2017 ◽  
Vol 19 (31) ◽  
pp. 20919-20929 ◽  
Author(s):  
Harry Ramanantoanina ◽  
Claude Daul
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Ions ◽  
Density Functional ◽  
Optical Spectrum ◽  
Transition Metal Ions ◽  
Electron Excitation ◽  
Ligand Field ◽  
Core Electron ◽  
Functional Theory

It is shown that LFDFT can be used to simulate the optical spectrum of 2p core-electron excitation in compounds with 3d transition metal ions.

The Pivotal Alkyne Group in the Mutual Size-Conversion of Au9 with Au10 Nanoclusters

2021 ◽  
Author(s):  
Xiaohang Wu ◽  
Ying Lv ◽  
Yuyuan Bai ◽  
Haizhu Yu ◽  
Manzhou Zhu
Keyword(s):  
Density Functional Theory ◽  
Theoretical Model ◽  
Dft Calculations ◽  
Density Functional ◽  
Single Atom ◽  
Functional Theory

Herein, density functional theory (DFT) calculations were performed to elucidate the mechanism of the reversible single atom size conversion between [Au10(DMPP)4(C6H11C≡C)]3+ and [Au9(DMPP)4]3+ (DMPP is 2,2’-bis-(dimethylphosphino)-1,1’-biphenyl, the simplified, theoretical model...

scholarly journals Covalent Functionalization of Nickel Phosphide Nanocrystals with Aryl-Diazonium Salts

2021 ◽  
Author(s):  
Ian Murphy ◽  
Peter Rice ◽  
Madison Monahan ◽  
Leo Zasada ◽  
Elisa Miller ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Binding Energies ◽  
Diazonium Salts ◽  
Surface Functional Group ◽  
Covalent Functionalization ◽  
Substitution Pattern ◽  
Core Electron ◽  
Functional Theory

Covalent functionalization of Ni2P nanocrystals was demonstrated using aryl-diazonium salts. Spontaneous adsorption of aryl functional groups was observed, with surface coverages ranging from 20-96% depending on the native reactivity of the salt as determined by the aryl substitution pattern. Increased coverage was possible for low reactivity species using a sacrificial reductant. Functionalization was confirmed using thermogravimetric analysis, FTIR and X-ray photoelectron spectroscopy. The structure and energetics of this nanocrystal electrocatalyst system, as a function of ligand coverage, was explored with density functional theory calculations. The Hammett parameter of the surface functional group was found to linearly correlate with the change in Ni and P core-electron binding energies and the nanocrystal’s experimentally and computationally determined work-function. The electrocatalytic activity and stability of the functionalized nanocrystals for hydrogen evolution were also improved when compared to the unfunctionalized material, but a simple trend based on electrostatics was not evident. We used density functional theory to understand this discrepancy and found that H adsorption energies on the covalently functionalized Ni2P also do not follow the electrostatic trend and are predictive descriptors of the experimental results.

Density functional theory is straying from the path toward the exact functional

Science ◽  
2017 ◽  
Vol 355 (6320) ◽  
pp. 49-52 ◽  
Author(s):  
Michael G. Medvedev ◽  
Ivan S. Bushmarinov ◽  
Jianwei Sun ◽  
John P. Perdew ◽  
Konstantin A. Lyssenko
Keyword(s):  
Density Functional Theory ◽  
Density Distribution ◽  
Ground State ◽  
Electron Density Distribution ◽  
Density Functional ◽  
Electron System ◽  
The Other ◽  
Functional Theory ◽  
The Core ◽  
Exact Density

The theorems at the core of density functional theory (DFT) state that the energy of a many-electron system in its ground state is fully defined by its electron density distribution. This connection is made via the exact functional for the energy, which minimizes at the exact density. For years, DFT development focused on energies, implicitly assuming that functionals producing better energies become better approximations of the exact functional. We examined the other side of the coin: the energy-minimizing electron densities for atomic species, as produced by 128 historical and modern DFT functionals. We found that these densities became closer to the exact ones, reflecting theoretical advances, until the early 2000s, when this trend was reversed by unconstrained functionals sacrificing physical rigor for the flexibility of empirical fitting.

scholarly journals Development and applications of the LFDFT: the non-empirical account of ligand field and the simulation of the f–d transitions by density functional theory

2015 ◽  
Vol 17 (28) ◽  
pp. 18547-18557 ◽  
Author(s):  
Harry Ramanantoanina ◽  
Mohammed Sahnoun ◽  
Andrea Barbiero ◽  
Marilena Ferbinteanu ◽  
Fanica Cimpoesu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ligand Field ◽  
Functional Theory ◽  
Spectral Profiles

Spectral profiles for f → d transitions in CaF2:Eu2+and SrCl2:Eu2+were simulated using LFDFT.

Density functional theory study of allopurinol

2013 ◽  
Vol 91 (7) ◽  
pp. 637-641 ◽  
Author(s):  
Delano P. Chong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Binding Energies ◽  
Dipole Polarizability ◽  
Equilibrium Geometry ◽  
Core Electron ◽  
Functional Theory ◽  
Valence Electrons ◽  
Vertical Ionization Energies ◽  
Electron Binding Energies

Allopurinol vapour is studied with density functional theory. Using the best method from past experience for each property, we predict the equilibrium geometry, vibrational spectrum, dipole moment, average dipole polarizability, UV absorption spectrum, vertical ionization energies of valence electrons, and core-electron binding energies.

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