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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...
Self-expansion and compression of charged clusters of stabilized jellium
Vieira, Armando; Fiolhais, Carlos; Brajczewska, Marta; Perdew, John P.In a positively charged metallic cluster, surface tension tends to enhance the ionic density with respect to its bulk value, while surface-charge repulsion tends to reduce it. Using the stabilized jellium model, we examine the self-expansion and compression of positively charged clusters of simply metals. Quantal results from the Kohn-Sham equations using the local density approximation are compared with contin...
Dominant density parameters and local pseudopotentials for simple metals
Fiolhais, Carlos; Perdew, John P.; Armster, Sean Q.; MacLaren, James M.; Brajczewska, MartaThe properties of the simple metals are controlled largely by three density parameters: the equilibrium average valence electron density 3/4πrs3, the valence z, and the density on the surface of the Wigner-Seitz cell, represented here by the equilibrium number Nint of valence electrons in the interstitial region. To demonstrate this fact, and as a refinement of the ‘‘stabilized jellium’’ or ‘‘structureless pseu...
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