Calculation of adsorbate relaxation energies in X-ray photoelectron spectroscopy
- 1 January 1977
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 73 (7) , 1320-1327
- https://doi.org/10.1039/f29777301320
Abstract
The ΔSCF method has been employed to estimate extra atomic relaxation energies of ionised adatoms. Unrestricted Hartree–Fock calculations were carried out for Be adsorbed on different sites of large cubium clusters. Extra atomic relaxation energies for different sites were found to be similar and of the order of 4 eV.Keywords
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