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Ionization energy and electron affinity of a metal cluster in the stabilized je...
Seidl, Michael; Perdew, John P.; Brajczewska, Marta; Fiolhais, CarlosWe report the first reliable theoretical calculation of the quantum size correction c which yields the asymptotic ionization energy I(R) = W + ((1/2) + c)/R + O(R–2) of a simple-metal cluster of radius R. Restricted-variational electronic density profiles are used to evaluate two sets of expressions for the bulk work function W and quantum size correction c: the Koopmans expressions, and the more accurate and p...
Metal-cluster ionization energy: A profile-insensitive exact expression for the...
Seidl, Michael; Perdew, John P.; Brajczewska, Marta; Fiolhais, CarlosThe ionization energy of a large spherical metal cluster of radius R is I(R)=W+(+c)/R, where W is the bulk work function and c≈-0.1 is a material-dependent quantum correction to the electrostatic size effect. We present 'Koopmans' and 'displaced-profile change-in-self-consistent-field' expressions for W and c within the ordinary and stabilized-jellium models. These expressions are shown to be exact and equivale...
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