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Self-expansion and compression of charged clusters of stabilized jellium

Authors: A. Vieira, C. Fiolhais, M. Brajczewska, and J.P. Perdew

Ref.: International Journal of Quantum Chemistry 60, 1537-1548 (1996)

Abstract: 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 continuous results from the liquid drop model. The positive background is constrained to a shperical shape. Numerical results for the equilibrium radius and the elastic stiffness are presented for sngly and doubly positively charged aluminium, sodium, and cesium clusters of 1-20 atoms. Self-expansion occurs for small charged clusters of sodium and cesium, but not of aluminium. The effect of the expansion or compression on the ionization energies is analyzed. For Al 6, we also consider net charges greater than 2+. The results of the stabilized jellium model for self-compression are compared with those of other models, including the SAPS (spherical averaged pseudopotential model).