Abstract
The size-dependent work function (WF) of ultrathin jellium films is calculated using the thickness-dependent density of states (DOS) derived without the local charge neutrality (LChN)(case a). For comparison, the WF is also computed by the use of DOS derived with the assumption of LChN (case b). In both cases the WF was calculated from Brodie’s expression (Brodie, Phys Rev B 1995;51:13 660). It is shown that WF of the UTJF, as a function of the film thickness, L, oscillates around the bulk value in case b and decreases with increase of L in case a. The decrease of the WF for 1-L, 2-L and 3-layers Li(100) films is approximately the same in case a as in the case when WF is computed by the first-principle molecular dynamics FPMD method for the unrelaxed ultrathin (100)Li-films. For n-layer (n>3)-films the present calculations (case a) do not give the slight increase of WF, observed in FPMD calculations but for a thick (bulk) sample give a good agreement with experiment.
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