Relative core level shifts in XPS: a theoretical study |
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| Affiliation: | 1. Department of Physics and Astronomy, Centre for Materials Science and Engineering, University of Edinburgh, Edinburgh EH9 3JZ, UK;2. Surface Science Research Centre, University of Liverpool, Liverpool L69 3BX, UK;1. University of Belgrade, VINČA Institute of Nuclear Sciences, 11001 Belgrade, Serbia;2. II. Physikalisches Institut, Georg-August-Universität Göttingen, Friedrich-Hund-Platz 1, 37077 Göttingen, Germany;1. Nuclear Physics Institute of the CAS, v. v. i., 250 68 Rez, Czech Republic;2. Department of Physics, Faculty of Science, J. E. Purkinje University, Ceske Mladeze 8, 400 96 Usti nad Labem, Czech Republic;3. Department of Solid State Engineering, University of Chemistry and Technology, 166 28 Prague, Czech Republic;1. State Key Laboratory for Mesoscopic Physics, School of Physics, Peking University, Beijing 100871, PR China;2. Collaborative Innovation Center of Quantum Matter, Beijing, PR China |
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| Abstract: | The commonly used assumption that all core levels exhibit the same chemical shift is examined using Dirac–Fock electronic structure calculations for a wide range of free atoms and ions. In contrast to experimental results for molecules and solids, the calculated core level shifts are found to be almost uniform. The role of the Madelung potential in exaggerating relative core level shifts in solids and molecules is discussed. Calculated results are found to agree well with the most reliable experimental data. |
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