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.

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 Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds

2020 ◽  
Vol 22 (46) ◽  
pp. 27084-27095 ◽  
Author(s):  
Stepan Stepanovic ◽  
Rui Lai ◽  
Marcus Elstner ◽  
Maja Gruden ◽  
Pablo Garcia-Fernandez ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Coordination Compounds ◽  
Density Functional ◽  
Field Model ◽  
Tight Binding ◽  
Transition Metal Ions ◽  
Ligand Field ◽  
Model Assessment

DFTB3+U for transition metal systems.

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

2021 ◽  
Vol 197 ◽  
pp. 110613
Author(s):  
Ijeoma Cynthia Onyia ◽  
Stella Ogochukwu Ezeonu ◽  
Dmitri Bessarabov ◽  
Kingsley Onyebuchi Obodo
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Doped

scholarly journals Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3174-3182
Author(s):  
Siwei Yang ◽  
Chaoyu Zhao ◽  
Ruxin Qu ◽  
Yaxuan Cheng ◽  
Huiling Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Co Doped

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

Sign in / Sign up

Export Citation Format

Share Document