| DOI | Resolve DOI: https://doi.org/10.1063/1.4923255 |
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| Author | Search for: Shayeghi, A.; Search for: Schäfer, R.; Search for: Rayner, D.M.1; Search for: Johnston, R.L.; Search for: Fielicke, A. |
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| Affiliation | - National Research Council of Canada. Security and Disruptive Technologies
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| Format | Text, Article |
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| Subject | density functional theory; genetic algorithms; isomers; charge-induced dipoles; covalent character; covalent interactions; energy isomers; experimental spectra; multiple-photon dissociation; binding energy |
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| Abstract | Vibrational spectra of Au n Ag m + · Ar k (n + m = 4, 5; k = 1-4) clusters are determined by far-infrared resonant multiple photon dissociation spectroscopy in the range ν = 100 -250 cm-1. The experimental spectra are assigned using density functional theory for geometries obtained by the Birmingham cluster genetic algorithm. Putative global minimum candidates of the Ar complexes are generated by adding Ar atoms to the Au n Ag m + low energy isomers and subsequent local optimization. Differential Ar binding energies indicate exceptionally strong Au-Ar bonds in Au-rich clusters, leading to fundamental changes to the IR spectra. The stronger Ar binding is attributed to a relativistically enhanced covalent character of the Au-Ar bond, while in Au-rich species charge-induced dipole interactions overcompensate the relativistic affinity to Au. Moreover, not only the absolute composition but also the topologies are essential in the description of Ar binding to a certain cluster. |
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| Publication date | 2015-01-31 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 21276925 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 08117ec8-89db-4a19-8633-8791b4508284 |
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| Record created | 2015-11-10 |
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| Record modified | 2020-04-22 |
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