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Structural study of gold clusters
Abstract
Density functional theory (DFT) calculations were carried out to study gold clusters of up to 55 atoms. Between the linear and zigzag monoatomic Au nanowires, the zigzag nanowires were found to be more stable. Furthermore, the linear Au nanowires of up to 2nm are formed by slightly stretched Au dimers. These suggest that a substantial Peierls distortion exists in those structures. Planar geometries of Au clusters were found to be the global minima till the cluster size of 13. A quantitative correlation is provided between various properties of Au clusters and the structure and size. The relative stability of selected clusters was also estimated by the Sutton-Chen potential, and the result disagrees with that obtained from the DFT calculations. This suggests that a modification of the Sutton-Chen potential has to be made, such as obtaining new parameters, in order to use it to search the global minima for bigger Au clusters.
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Cited by
Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules
Raghavachari, K., & Saha, A. (2015) · Chemical Reviews · doi:10.1021/cr500606e · Cited by 290
Wanjala, B. N., Luo, J., Loukrakpam, R., Fang, B., Mott, D., Njoki, P. N., Engelhard, M., Naslund, H. R., Wu, J. K., Wang, L., et al. (2010) · Chemistry of Materials · doi:10.1021/cm101109e · Cited by 226
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Metadata
- Authors
- Xiao, L., Tollberg, B., Hu, X., & Wang, L.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2006-03-20
- Volume
- 124
- Issue
- 11
- Pages
- 114309-114309
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1991881971
- Cited by
- 243
- References
- 0
- FWCI
- 10.74
- Type
- journal article
- Language
- en
- Open access
- closed
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- Xiao, L., Tollberg, B., Hu, X., & Wang, L. (2006). Structural study of gold clusters. The Journal of Chemical Physics. https://doi.org/10.1063/1.2179419
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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