Ab initio calculations for the Zn 2s and 2p core level binding energies in Zn oxo compounds and ZnO

2006 ◽  
Vol 8 (6) ◽  
pp. 697-706 ◽  
Author(s):  
Norbert Rössler ◽  
Konstantinos Kotsis ◽  
Volker Staemmler
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Binding Energies ◽  
Core Level ◽  
Oxo Compounds

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.

STRUCTURE AND BINDING ENERGIES OF SMALL Agn(NH3)m COMPLEXES

1996 ◽  
Vol 03 (01) ◽  
pp. 177-181 ◽  
Author(s):  
W. RADLOFF ◽  
H.-H. RITZE ◽  
TH. FREUDENBERG ◽  
K. WEYERS
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Binding Energies ◽  
Experimental Results

We report on results of ionization and fragmentation studies of small silver-ammonia heteroclusters. By comparison of the experimental results with ab-initio calculations we have obtained first information about the structure and binding energies of these complexes.

Mechanisms of Diffusion and Dissociation of E-Centers in Silicon

2005 ◽  
Vol 237-240 ◽  
pp. 1129-1134
Author(s):  
Mariya G. Ganchenkova ◽  
V.A. Borodin ◽  
Risto M. Nieminen
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Binding Energies ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Charge States

In this paper we discuss possible mechanisms of PV annealing in Si. Our approach includes a combination of density functional theory and lattice kinetic Monte-Carlo (LKMC) simulations. The density functional theory is used to find the binding energies and jump barriers for P-V pair at different separations (from one to three interatomic bonds between complex constituents) and in different charge states. The mobility of the complex is simulated by LKMC with event probabilities calculated based on the energies from ab-initio calculations. .

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