Stability of isomeric Na n clusters
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Abstract
A method which combines density functional theory and the use of pseudopotentials is applied to obtain ground state and low-lying metastable geometries of Na n clusters (7≤n≤40). The large variation in the magnitude of energy gaps between isomers suggests that the melting temperature is not a simple monotonous function of size. A detailed study of the differences between electronically stabilized (n=8, 20, 40) and structurally stabilized (n=13) clusters suggests some clues to understand the intriguing behaviour of Na13.
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31.20.Sy 36.40. +dPreview
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References
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© Springer-Verlag 1991