dorsal/arxiv
View SchemaThermal expansion in small metal clusters and its impact on the electric polarizability
| Authors | S. Kümmel, J. Akola, M. Manninen |
|---|---|
| Categories | |
| ArXiv ID | physics/0002051 |
| URL | https://arxiv.org/abs/physics/0002051 |
| DOI | 10.1103/PhysRevLett.84.3827 |
| Journal | Phys. Rev. Lett. 84, 3827 (2000) |
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.
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"abstract": "The thermal expansion coefficients of $\\mathrm{Na}_{N}$ clusters with $8 \\le\nN \\le 40$ and $\\mathrm{Al}_{7}$, $\\mathrm{Al}_{13}^-$ and $\\mathrm{Al}_{14}^-$\nare obtained from {\\it ab initio} Born-Oppenheimer LDA molecular dynamics.\nThermal expansion of small metal clusters is considerably larger than that in\nthe bulk and size-dependent. We demonstrate that the average static electric\ndipole polarizability of Na clusters depends linearly on the mean interatomic\ndistance and only to a minor extent on the detailed ionic configuration when\nthe overall shape of the electron density is enforced by electronic shell\neffects. The polarizability is thus a sensitive indicator for thermal\nexpansion. We show that taking this effect into account brings theoretical and\nexperimental polarizabilities into quantitative agreement.",
"arxiv_id": "physics/0002051",
"authors": [
"S. K\u00fcmmel",
"J. Akola",
"M. Manninen"
],
"categories": [
"physics.atm-clus",
"cond-mat.mtrl-sci"
],
"doi": "10.1103/PhysRevLett.84.3827",
"journal_ref": "Phys. Rev. Lett. 84, 3827 (2000)",
"title": "Thermal expansion in small metal clusters and its impact on the electric polarizability",
"url": "https://arxiv.org/abs/physics/0002051"
},
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