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.
J. Q. Broughton and D. L. Perry, J. Chem. Soc., Faraday Trans. 2, 1977, 73, 1320 DOI: 10.1039/F29777301320
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