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Thirteen-atom clusters: Equilibrium geometries, structural transformations, and trends in Na, Mg, Al, and Si
Open accessAbstract
We report the results of an extensive structural study of Na13, Mg13, Al13, and Si13 carried out with the Car–Parrinello method. Several and mostly unforeseen noncrystalline structures are discovered to characterize the low portion of the potential energy surface. Crystalline structures are shown either to correspond to high-energy local minima or to be highly unstable. The low-energy structural pattern appears to change significantly from one element to the other. Specific characteristics as well as trends are discussed.
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Citations
Cites
Norm-Conserving Pseudopotentials
Hamann, D. R., Schlüter, M., & Chiang, C. (1979) · Physical Review Letters · doi:10.1103/physrevlett.43.1494 · Cited by 4,511
Cited by
Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects
Baletto, F., & Ferrando, R. (2005) · Reviews of Modern Physics · doi:10.1103/revmodphys.77.371 · Cited by 1,811
Structures of medium-sized silicon clusters
Ho, K.-M., Shvartsburg, A. A., Pan, B., Lu, Z.-Y., Wang, C.-Z., Wacker, J. G., Fye, J. L., & Jarrold, M. F. (1998) · Nature · doi:10.1038/33369 · Cited by 654
Fernando, A., Weerawardene, K. L. D. M., Karimova, N. V., & Aikens, C. M. (2015) · Chemical Reviews · doi:10.1021/cr500506r · Cited by 403
Structure of nanoscale silicon clusters
Röthlisberger, U., Andreoni, W., & Parrinello, M. (1994) · Physical Review Letters · doi:10.1103/physrevlett.72.665 · Cited by 305
Self-citationElectronic Structure: Basic Theory and Practical Methods
Martin, R. M. (2020) · Cambridge University Press eBooks · doi:10.1017/9781108555586 · Cited by 269
Metadata
- Authors
- Röthlisberger, U., Andreoni, W., & Giannozzi, P.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1992-01-15
- Volume
- 96
- Issue
- 2
- Pages
- 1248-1256
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2093813726
- Cited by
- 194
- References
- 1
- FWCI
- 10.12
- Type
- journal article
- Language
- en
- Open access
- green
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- Röthlisberger, U., Andreoni, W., & Giannozzi, P. (1992). Thirteen-atom clusters: Equilibrium geometries, structural transformations, and trends in Na, Mg, Al, and Si. The Journal of Chemical Physics. https://doi.org/10.1063/1.462161
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
