DOI: 10.1063/1.1383288. Theoretical study of the structure of silver clusters

Theoretical study of the structure of silver clusters

10.1063/1.1383288

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Neutral silver cluster isomers Agn (n=2 to 12) were studied by Kohn–Sham density functional theory. There is a strong even-odd oscillation in cluster stability due to spin subshell closing. Nearest-neighbor interatomic distances do not evolve continuously from the diatomic (2.53 Å) to the bulk (2.89 Å). After adding an empirical correction to the calculated values, we estimate that they are always near 2.68 Å for 3⩽n⩽6, and near 2.74 Å for 7⩽n⩽12. We find several low-energy isomers at all cluster sizes larger than seven atoms with one exception: Ag10 has a D2d twinned pentagonal bipyramid isomer predicted to be 0.20 eV more stable than any other isomer. The ellipsoidal jellium model predicts rather well the shapes of stable silver clusters. Other models (extended Hückel, empirical potential) fail to reproduce the energy ordering of cluster isomers. The structural attributes of low-energy silver cluster isomers Agn (n⩾7) are, in decreasing order of importance: a high mean coordination; a shape that conforms to the ellipsoidal jellium model; and uniformity in atomic coordinations.

Bibliography

Fournier, R. (2001). Theoretical study of the structure of silver clusters. The Journal of Chemical Physics, 115(5), 2165â2177.

Authors 1

René Fournier (first)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:26 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 11:07 p.m.)
Indexed	3 weeks, 6 days ago (Aug. 6, 2025, 9:03 a.m.)
Issued	24 years, 1 month ago (Aug. 1, 2001)
Published	24 years, 1 month ago (Aug. 1, 2001)
Published Print	24 years, 1 month ago (Aug. 1, 2001)

Funders 0

None

BibTeX

@article{Fournier_2001, title={Theoretical study of the structure of silver clusters}, volume={115}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1383288}, DOI={10.1063/1.1383288}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Fournier, René}, year={2001}, month=aug, pages={2165–2177} }

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  "abstract": "<jats:p>Neutral silver cluster isomers Agn\u2008(n=2 to 12) were studied by Kohn\u2013Sham density functional theory. There is a strong even-odd oscillation in cluster stability due to spin subshell closing. Nearest-neighbor interatomic distances do not evolve continuously from the diatomic (2.53 \u00c5) to the bulk (2.89 \u00c5). After adding an empirical correction to the calculated values, we estimate that they are always near 2.68 \u00c5 for 3\u2a7dn\u2a7d6, and near 2.74 \u00c5 for 7\u2a7dn\u2a7d12. We find several low-energy isomers at all cluster sizes larger than seven atoms with one exception: Ag10 has a D2d twinned pentagonal bipyramid isomer predicted to be 0.20 eV more stable than any other isomer. The ellipsoidal jellium model predicts rather well the shapes of stable silver clusters. Other models (extended H\u00fcckel, empirical potential) fail to reproduce the energy ordering of cluster isomers. The structural attributes of low-energy silver cluster isomers Agn\u2008(n\u2a7e7) are, in decreasing order of importance: a high mean coordination; a shape that conforms to the ellipsoidal jellium model; and uniformity in atomic coordinations.</jats:p>",
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