Ab initio insights on the effect of embedding lanthanide atoms on nitrogenated holey doped graphene (g-C2N)

2018 ◽  
Vol 6 (15) ◽  
pp. 4015-4022 ◽  
Author(s):  
Cecil Naphtaly Moro Ouma ◽  
Kingsley Onyebuchi Obodo ◽  
Moritz Braun ◽  
George Odhiambo Amolo
Keyword(s):  
Ab Initio ◽  
Lanthanide Ions ◽  
Doped Graphene ◽  
Lanthanide Atoms

Tuning the properties of g-C2N through embedding of lanthanide ions.

Ab initio study of the adsorption of Potassium on B, N, and BN-doped graphene heterostructure

2019 ◽  
Vol 21 ◽  
pp. 100676 ◽  
Author(s):  
Kazem Zhour ◽  
Fouad El Haj Hassan ◽  
Hussein Fahs ◽  
Majid Vaezzadeh
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Doped Graphene

Assigning XPS features in B,N-doped graphene: input from ab initio quantum chemical calculations

2021 ◽  
Author(s):  
Ramon Costa ◽  
Ángel Morales-García ◽  
Marc Figueras ◽  
Francesc Illas
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Binding Energies ◽  
Core Level ◽  
Doped Graphene

Reliable core-level binding energies of B(1s) and N(1s) in B,N-doped graphenes based on ab initio quantum chemical calculations.

Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes

2019 ◽  
Vol 21 (19) ◽  
pp. 9769-9778 ◽  
Author(s):  
Philipp P. Hallmen ◽  
Hans-Joachim Werner ◽  
Daniel Kats ◽  
Samuel Lenz ◽  
Guntram Rauhut ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Lanthanide Complexes ◽  
Density Functional ◽  
Lanthanide Ions ◽  
Dynamical Correlation ◽  
Magnetic Exchange ◽  
Functional Theory

We present an efficient ab initio methodology to calculate magnetic exchange between lanthanide ions beyond density functional theory including dynamical correlation.

scholarly journals Ab-initio study of the optical properties of beryllium-sulphur co-doped graphene

AIP Advances ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 025221
Author(s):  
O. Olaniyan ◽  
E. Igumbor ◽  
A. A. Khaleed ◽  
A. A. Mirghni ◽  
N. Manyala
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Doped Graphene ◽  
Co Doped
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