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28 March 2024
 
  » arxiv » physics/0002051

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Thermal expansion in small metal clusters and its impact on the electric polarizability
S. Kümmel ; J. Akola ; M. Manninen ;
Date 29 Feb 2000
Journal Phys. Rev. Lett. 84, 3827 (2000)
Subject Atomic and Molecular Clusters; Materials Science | physics.atm-clus cond-mat.mtrl-sci
AbstractThe thermal expansion coefficients of $mathrm{Na}_{N}$ clusters with $8 le N le 40$ and $mathrm{Al}_{7}$, $mathrm{Al}_{13}^-$ and $mathrm{Al}_{14}^-$ are obtained from {it ab initio} Born-Oppenheimer LDA molecular dynamics. Thermal expansion of small metal clusters is considerably larger than that in the bulk and size-dependent. We demonstrate that the average static electric dipole polarizability of Na clusters depends linearly on the mean interatomic distance and only to a minor extent on the detailed ionic configuration when the overall shape of the electron density is enforced by electronic shell effects. The polarizability is thus a sensitive indicator for thermal expansion. We show that taking this effect into account brings theoretical and experimental polarizabilities into quantitative agreement.
Source arXiv, physics/0002051
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