Physics – Atomic and Molecular Clusters
Scientific paper
2000-02-29
Phys. Rev. Lett. 84, 3827 (2000)
Physics
Atomic and Molecular Clusters
4 pages, 2 figures, one table. Accepted for publication in Physical Review Letters. References 10 and 23 updated
Scientific paper
10.1103/PhysRevLett.84.3827
The 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.
Akola Jaakko
Kümmel Stephan
Manninen Matti
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