Imperial College London
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ProfessorJohannesLischner

Faculty of Engineering, Department of Materials

Professor of Theory and Simulation of Materials
 
 
 
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Contact

 

+44 (0)20 7594 9949j.lischner

 
 
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Location

 

342Bessemer BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Kahk:2019:10.1103/physrevmaterials.3.100801,
author = {Kahk, JM and Lischner, J},
doi = {10.1103/physrevmaterials.3.100801},
journal = {Physical Review Materials},
title = {Accurate absolute core-electron binding energies of molecules, solids and surfaces from first-principles calculations},
url = {http://dx.doi.org/10.1103/physrevmaterials.3.100801},
volume = {3},
year = {2019}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Core-electron x-ray photoelectron spectroscopy is a powerful technique for studying the electronicstructure and chemical composition of molecules, solids and surfaces.  However, the interpretationof measured spectra and the assignment of peaks to atoms in specific chemical environments is oftenchallenging.  Here, we address this problem and introduce a parameter-free computational approachfor calculating absolute core-electron binding energies.  In particular, we demonstrate that accurateabsolute binding energies can be obtained from the total energy difference of the ground state anda state with an explicit core hole when exchange and correlation effects are described by a recentlydeveloped  meta-generalized  gradient  approximation  and  relativistic  effects  are  included  even  forlight elements.  We carry out calculations for molecules, solids and surface species and find excellentagreement with available experimental measurements.  For example, we find a mean absolute errorof only 0.16 eV for a reference set of 103 molecular core-electron binding energies.  The capability tocalculate accurate absolute core-electron binding energies will enable new insights into a wide rangeof chemical surface processes that are studied by x-ray photoelectron spectroscopy.
AU  - Kahk,JM
AU  - Lischner,J
DO  - 10.1103/physrevmaterials.3.100801
PY  - 2019///
SN  - 2475-9953
TI  - Accurate absolute core-electron binding energies of molecules, solids and surfaces from first-principles calculations
T2  - Physical Review Materials
UR  - http://dx.doi.org/10.1103/physrevmaterials.3.100801
UR  - http://hdl.handle.net/10044/1/74308
VL  - 3
ER  -
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