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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 | | Abstract: | 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. | | Source: | arXiv, physics/0002051 | | Services: | Forum | Review | PDF | Favorites | |
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