First-principles calculational methods for surface-vacancy formation energies, heats of segregation, and surface core-level shifts

1989 ◽  
Vol 39 (8) ◽  
pp. 4866-4872 ◽  
Author(s):  
Peter J. Feibelman
Keyword(s):  
First Principles ◽  
Core Level ◽  
Vacancy Formation ◽  
Level Shifts ◽  
Surface Vacancy ◽  
Formation Energies

Computational and experimental evidence for a new TM–N3/C moiety family in non-PGM electrocatalysts

2015 ◽  
Vol 17 (27) ◽  
pp. 17785-17789 ◽  
Author(s):  
Sadia Kabir ◽  
Kateryna Artyushkova ◽  
Boris Kiefer ◽  
Plamen Atanassov
Keyword(s):  
Experimental Evidence ◽  
First Principles ◽  
Core Level ◽  
Dft Computations ◽  
Level Shifts ◽  
Formation Energies

Our DFT computations predict favourable formation energies for previously unexplored Fe–N3/C defect moieties in carbonaceous catalysts. N 1s core-level shifts were computed from first-principles for XPS fingerprinting.

Tetrapeptide unfolding dynamics followed by core-level spectroscopy: a first-principles approach

2015 ◽  
Vol 17 (17) ◽  
pp. 11269-11276 ◽  
Author(s):  
Simone Taioli ◽  
Stefano Simonucci ◽  
Silvio a Beccara ◽  
Marco Garavelli
Keyword(s):  
First Principles ◽  
Core Level ◽  
Time Resolved ◽  
Level Shifts ◽  
Set Up

An apparatus set-up for performing time-resolved synchrotron measurements of core level shifts in a model bio-molecule.

STRUCTURAL AND ELECTRONIC PROPERTIES OF c-BN(110) SURFACE AND SURFACE POINT DEFECTS

2006 ◽  
Vol 17 (06) ◽  
pp. 795-803 ◽  
Author(s):  
HATICE KÖKTEN ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Point Defects ◽  
Cubic Boron Nitride ◽  
Vacancy Formation ◽  
Surface Point ◽  
Hartree Fock ◽  
Structural And Electronic Properties ◽  
Structure Surface ◽  
Surface Vacancy ◽  
First Time ◽  
Formation Energies

The surface structure, surface energy, and surface vacancy formation energy for B and N vacancy of the cubic boron nitride (c-BN)(110) surface have been investigated by performing Hartree-Fock and DFT calculations. Results are compared with available literature values. The vacancy formation energies [unrelaxed [Formula: see text] and relaxed (Ef)] are reported for the first time for c-BN(110).

Surface core-level shifts ofGaAs(100)(2×4)from first principles

2007 ◽  
Vol 76 (11) ◽  
Author(s):  
M. P. J. Punkkinen ◽  
P. Laukkanen ◽  
K. Kokko ◽  
M. Ropo ◽  
M. Ahola-Tuomi ◽  
...  
Keyword(s):  
First Principles ◽  
Core Level ◽  
Level Shifts

scholarly journals Core-level shifts in fcc random alloys: A first-principles approach

2005 ◽  
Vol 72 (6) ◽  
Author(s):  
W. Olovsson ◽  
C. Göransson ◽  
L. V. Pourovskii ◽  
B. Johansson ◽  
I. A. Abrikosov
Keyword(s):  
First Principles ◽  
Core Level ◽  
Level Shifts ◽  
Random Alloys
Sign in / Sign up

Export Citation Format

Share Document