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Chemisorption energy and charge transfer

If a single electron is in AO a), the unperturbed ground-state energy of the non-interacting adatom and substrate is [Pg.61]

As in (1.92), the chemisorption energy is the difference between the electronic energy of the adatom-substrate system before and after the interaction occurs, i.e., [Pg.61]

Since (naCT) is given by (4.76), the problem of finding AE reduces to that of calculating AEa. [Pg.61]

In order to perform this task, we introduce the function (Newns 1967) [Pg.61]

Inserting (4.98) in (4.97), we see that the logarithmic functions cancel out, so that [Pg.64]


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