The DOI matches its Crossref record; 36 of the 36 references it cites were found in a registry or an index.
2D-3D transition of gold cluster anions resolved
Abstract
Small gold cluster anions ${{\mathrm{Au}}_{n}}^{\ensuremath{-}}$ are known for their unusual two-dimensional (2D) structures, giving rise to properties very different from those of bulk gold. Previous experiments and calculations disagree about the number of gold atoms ${n}_{c}$ where the transition to 3D structures occurs. We combine trapped ion electron diffraction and state of the art electronic structure calculations to resolve this puzzle and establish ${n}_{c}=12$. It is shown that theoretical studies using traditional generalized gradient functionals are heavily biased towards 2D structures. For a correct prediction of the 2D-3D crossover point it is crucial to use density functionals yielding accurate jellium surface energies, such as the Tao-Perdew-Staroverov-Scuseria (TPSS) functional or the Perdew-Burke-Ernzerhof functional modified for solids (PBEsol). Further, spin-orbit effects have to be included, and large, flexible basis sets employed. This combined theoretical-experimental approach is promising for larger gold and other metal clusters.
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Cited by
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Nanoparticle shape, thermodynamics and kinetics
Marks, L. D., & Peng, L. (2016) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/28/5/053001 · Cited by 304
Metadata
- Authors
- Johansson, M. P., Lechtken, A., Schooss, D., Kappes, M. M., & Furche, F.
- Venue
- Physical Review A
- Publisher
- American Physical Society (APS)
- Published
- 2008-05-19
- Volume
- 77
- Issue
- 5
- ISSN
- 0556-2791 (ISSN-L)
- 1050-2947
- 1094-1622
- OpenAlex
- W1972877074
- Cited by
- 273
- References
- 36
- FWCI
- 14.15
- Type
- journal article
- Language
- en
- Open access
- closed
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- Johansson, M. P., Lechtken, A., Schooss, D., Kappes, M. M., & Furche, F. (2008). 2D-3D transition of gold cluster anions resolved. Physical Review A. https://doi.org/10.1103/physreva.77.053202
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